Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- Benzyl chloride --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.15537 -0.05815 0.41346 C 1.21879 -0.01436 0.68226 C 1.91556 1.19154 0.61659 C 1.24465 2.36907 0.27987 C -0.125 2.33513 0.00971 C -0.81975 1.1281 0.07598 H 1.74338 -0.931 0.94158 H 2.98079 1.2127 0.83 H 1.78653 3.30967 0.23036 H -0.65238 3.24884 -0.25054 H -1.88574 1.10289 -0.13776 C -0.90472 -1.35418 0.49081 Cl -0.9302 -2.25118 -1.11625 H -1.95338 -1.20683 0.75208 H -0.45064 -2.04906 1.19836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155374 -0.058154 0.413464 2 6 0 1.218791 -0.014364 0.682265 3 6 0 1.915557 1.191539 0.616593 4 6 0 1.244650 2.369073 0.279870 5 6 0 -0.124996 2.335135 0.009713 6 6 0 -0.819753 1.128100 0.075983 7 1 0 1.743379 -0.930998 0.941577 8 1 0 2.980788 1.212704 0.830000 9 1 0 1.786528 3.309666 0.230362 10 1 0 -0.652377 3.248835 -0.250537 11 1 0 -1.885742 1.102885 -0.137761 12 6 0 -0.904723 -1.354185 0.490814 13 17 0 -0.930204 -2.251181 -1.116252 14 1 0 -1.953380 -1.206827 0.752082 15 1 0 -0.450639 -2.049057 1.198359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400893 0.000000 3 C 2.427292 1.394273 0.000000 4 C 2.805236 2.417305 1.396454 0.000000 5 C 2.427296 2.788948 2.416603 1.396449 0.000000 6 C 1.400889 2.414221 2.788943 2.417301 1.394278 7 H 2.155464 1.087499 2.154164 3.402507 3.876444 8 H 3.409413 2.152245 1.086604 2.157314 3.402737 9 H 3.891879 3.402311 2.156916 1.086645 2.156924 10 H 3.409411 3.875546 3.402744 2.157319 1.086604 11 H 2.155466 3.399825 3.876439 3.402500 2.154162 12 C 1.499067 2.518150 3.801382 4.304294 3.801383 13 Cl 2.783839 3.585553 4.790973 5.293949 4.790662 14 H 2.160309 3.389618 4.554030 4.820523 4.054577 15 H 2.160309 2.682037 4.054478 4.820529 4.554125 6 7 8 9 10 6 C 0.000000 7 H 3.399822 0.000000 8 H 3.875540 2.477719 0.000000 9 H 3.402318 4.300107 2.486579 0.000000 10 H 2.152242 4.963042 4.302706 2.486608 0.000000 11 H 1.087499 4.297926 4.963037 4.300112 2.477702 12 C 2.518143 2.719323 4.669171 5.390934 4.669162 13 Cl 3.585131 3.622926 5.575146 6.333800 5.574659 14 H 2.682183 3.711875 5.496018 5.887089 4.748766 15 H 3.389734 2.475825 4.748627 5.887091 5.496149 11 12 13 14 15 11 H 0.000000 12 C 2.719320 0.000000 13 Cl 3.622189 1.840629 0.000000 14 H 2.476119 1.090715 2.372391 0.000000 15 H 3.712071 1.090714 2.372396 1.779535 0.000000 Stoichiometry C7H7Cl Framework group C1[X(C7H7Cl)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021148 0.000227 0.445004 2 6 0 -0.660069 1.207217 0.240995 3 6 0 -1.996214 1.208166 -0.157393 4 6 0 -2.666882 -0.000257 -0.357395 5 6 0 -1.995895 -1.208437 -0.157025 6 6 0 -0.659745 -1.207004 0.241363 7 1 0 -0.138335 2.149160 0.393279 8 1 0 -2.514246 2.151121 -0.309668 9 1 0 -3.708785 -0.000432 -0.665996 10 1 0 -2.513661 -2.151584 -0.309010 11 1 0 -0.137767 -2.148766 0.393931 12 6 0 1.455806 0.000480 0.879697 13 17 0 2.623817 -0.000200 -0.542858 14 1 0 1.709523 -0.888995 1.457728 15 1 0 1.709475 0.890540 1.456848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1877670 0.9713899 0.8712356 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.039963783144 0.000428633150 0.840934804346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.039963783144 0.000428633150 0.840934804346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.039963783144 0.000428633150 0.840934804346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.039963783144 0.000428633150 0.840934804346 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.247349295291 2.281309174057 0.455413954795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.247349295291 2.281309174057 0.455413954795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.247349295291 2.281309174057 0.455413954795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.247349295291 2.281309174057 0.455413954795 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.772297379332 2.283103638151 -0.297429620815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.772297379332 2.283103638151 -0.297429620815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.772297379332 2.283103638151 -0.297429620815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.772297379332 2.283103638151 -0.297429620815 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -5.039675840713 -0.000486399782 -0.675378806496 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -5.039675840713 -0.000486399782 -0.675378806496 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -5.039675840713 -0.000486399782 -0.675378806496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -5.039675840713 -0.000486399782 -0.675378806496 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.771694641216 -2.283614639694 -0.296734530352 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.771694641216 -2.283614639694 -0.296734530352 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.771694641216 -2.283614639694 -0.296734530352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.771694641216 -2.283614639694 -0.296734530352 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.246737514421 -2.280907126365 0.456110342901 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.246737514421 -2.280907126365 0.456110342901 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.246737514421 -2.280907126365 0.456110342901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.246737514421 -2.280907126365 0.456110342901 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.261415848727 4.061324557362 0.743190056868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.261415848727 4.061324557362 0.743190056868 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.751236067247 4.065029873873 -0.585187409831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.751236067247 4.065029873873 -0.585187409831 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.008588493716 -0.000815887901 -1.258550841607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.008588493716 -0.000815887901 -1.258550841607 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.750130704477 -4.065905084839 -0.583944541771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.750130704477 -4.065905084839 -0.583944541771 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.260341040725 -4.060579201987 0.744421751494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.260341040725 -4.060579201987 0.744421751494 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 2.751074745510 0.000907149694 1.662386641340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 2.751074745510 0.000907149694 1.662386641340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 2.751074745510 0.000907149694 1.662386641340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 2.751074745510 0.000907149694 1.662386641340 0.8000000000D+00 0.1000000000D+01 Atom Cl13 Shell 39 S 6 bf 116 - 116 4.958296432788 -0.000377426009 -1.025852736507 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl13 Shell 40 SP 6 bf 117 - 120 4.958296432788 -0.000377426009 -1.025852736507 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl13 Shell 41 SP 3 bf 121 - 124 4.958296432788 -0.000377426009 -1.025852736507 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl13 Shell 42 SP 1 bf 125 - 128 4.958296432788 -0.000377426009 -1.025852736507 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl13 Shell 43 D 1 bf 129 - 134 4.958296432788 -0.000377426009 -1.025852736507 0.7500000000D+00 0.1000000000D+01 Atom H14 Shell 44 S 3 bf 135 - 135 3.230529681183 -1.679957108610 2.754707471844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 45 S 1 bf 136 - 136 3.230529681183 -1.679957108610 2.754707471844 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 46 S 3 bf 137 - 137 3.230439970224 1.682876518988 2.753043319306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 47 S 1 bf 138 - 138 3.230439970224 1.682876518988 2.753043319306 0.1612777588D+00 0.1000000000D+01 There are 138 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -731.160242680 A.U. after 14 cycles Convg = 0.5126D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 32 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 77.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52677 -10.25066 -10.20832 -10.19908 -10.19908 Alpha occ. eigenvalues -- -10.19862 -10.19777 -10.19760 -9.44312 -7.20711 Alpha occ. eigenvalues -- -7.19721 -7.19717 -0.87090 -0.83619 -0.76197 Alpha occ. eigenvalues -- -0.75232 -0.67506 -0.61416 -0.59061 -0.52070 Alpha occ. eigenvalues -- -0.47854 -0.46939 -0.43072 -0.42958 -0.41834 Alpha occ. eigenvalues -- -0.41688 -0.36335 -0.35879 -0.35008 -0.29326 Alpha occ. eigenvalues -- -0.29110 -0.25743 -0.25304 Alpha virt. eigenvalues -- -0.02828 -0.00792 0.04428 0.08387 0.11180 Alpha virt. eigenvalues -- 0.12088 0.15254 0.15638 0.16965 0.18043 Alpha virt. eigenvalues -- 0.18850 0.22658 0.29837 0.30792 0.31626 Alpha virt. eigenvalues -- 0.33197 0.39815 0.43474 0.44138 0.46752 Alpha virt. eigenvalues -- 0.48096 0.50939 0.52219 0.53839 0.54470 Alpha virt. eigenvalues -- 0.56054 0.58721 0.59125 0.59461 0.60337 Alpha virt. eigenvalues -- 0.61887 0.62196 0.64503 0.65097 0.69736 Alpha virt. eigenvalues -- 0.69812 0.73608 0.77781 0.81995 0.82904 Alpha virt. eigenvalues -- 0.83746 0.84939 0.85891 0.87615 0.88985 Alpha virt. eigenvalues -- 0.90280 0.92584 0.92783 0.93745 0.98485 Alpha virt. eigenvalues -- 0.99463 1.04741 1.09184 1.10463 1.15664 Alpha virt. eigenvalues -- 1.17714 1.20407 1.24706 1.25149 1.37085 Alpha virt. eigenvalues -- 1.40923 1.43728 1.43861 1.46861 1.47292 Alpha virt. eigenvalues -- 1.48815 1.50448 1.78538 1.79024 1.81884 Alpha virt. eigenvalues -- 1.86454 1.88293 1.90028 1.91070 1.96572 Alpha virt. eigenvalues -- 2.03899 2.05708 2.07436 2.13392 2.15808 Alpha virt. eigenvalues -- 2.15914 2.22345 2.26568 2.30243 2.32363 Alpha virt. eigenvalues -- 2.34749 2.40163 2.56407 2.56655 2.64959 Alpha virt. eigenvalues -- 2.71190 2.72876 2.73057 2.76299 2.86000 Alpha virt. eigenvalues -- 3.04102 3.40113 4.07592 4.10222 4.10698 Alpha virt. eigenvalues -- 4.17835 4.31616 4.31969 4.38495 4.68577 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.52677 -10.25066 -10.20832 -10.19908 -10.19908 1 1 C 1S 0.00000 0.00303 0.99205 -0.00868 -0.03761 2 2S 0.00003 -0.00005 0.04972 -0.00062 -0.00267 3 2PX -0.00003 -0.00022 0.00013 0.00008 0.00035 4 2PY 0.00000 0.00000 0.00000 -0.00041 0.00009 5 2PZ 0.00000 -0.00010 -0.00001 0.00002 0.00010 6 3S -0.00003 0.00423 -0.01935 0.00260 0.01128 7 3PX -0.00003 0.00290 0.00227 -0.00141 -0.00610 8 3PY 0.00000 0.00000 0.00000 0.00284 -0.00066 9 3PZ -0.00001 0.00081 0.00065 -0.00042 -0.00181 10 4XX -0.00003 -0.00034 -0.00912 0.00000 0.00002 11 4YY -0.00001 -0.00016 -0.00899 -0.00004 -0.00019 12 4ZZ -0.00001 -0.00017 -0.00934 0.00002 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00008 -0.00002 14 4XZ 0.00001 -0.00010 0.00006 -0.00001 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 16 2 C 1S 0.00000 -0.00001 0.02806 0.81767 0.49705 17 2S 0.00000 -0.00007 0.00083 0.04092 0.02493 18 2PX 0.00002 -0.00011 -0.00013 -0.00002 0.00000 19 2PY -0.00001 -0.00001 0.00032 -0.00019 -0.00007 20 2PZ -0.00001 -0.00002 -0.00005 0.00000 0.00000 21 3S 0.00002 -0.00086 0.00713 -0.01334 -0.01237 22 3PX -0.00012 0.00100 0.00012 0.00066 0.00190 23 3PY 0.00001 -0.00009 -0.00344 0.00256 0.00383 24 3PZ 0.00000 0.00023 0.00005 0.00020 0.00056 25 4XX 0.00002 -0.00005 -0.00055 -0.00766 -0.00460 26 4YY 0.00000 0.00011 -0.00065 -0.00772 -0.00460 27 4ZZ 0.00001 -0.00006 -0.00047 -0.00786 -0.00475 28 4XY 0.00000 0.00000 0.00012 -0.00004 -0.00005 29 4XZ 0.00000 -0.00001 -0.00004 0.00007 0.00006 30 4YZ 0.00000 0.00000 0.00004 -0.00001 -0.00001 31 3 C 1S 0.00000 -0.00005 0.00074 0.18972 0.14205 32 2S 0.00001 -0.00019 0.00011 0.00906 0.00650 33 2PX 0.00000 -0.00001 -0.00003 -0.00023 -0.00013 34 2PY 0.00000 0.00001 0.00000 0.00001 0.00008 35 2PZ 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 36 3S -0.00011 0.00191 -0.00303 0.00250 0.00582 37 3PX -0.00005 0.00093 -0.00071 0.00177 0.00218 38 3PY 0.00000 -0.00067 0.00182 -0.00108 -0.00295 39 3PZ -0.00004 0.00033 -0.00022 0.00053 0.00065 40 4XX -0.00001 0.00002 0.00007 -0.00212 -0.00158 41 4YY 0.00000 -0.00002 0.00002 -0.00197 -0.00148 42 4ZZ 0.00000 -0.00007 0.00003 -0.00198 -0.00157 43 4XY 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 44 4XZ 0.00000 0.00004 0.00001 -0.00006 0.00000 45 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 46 4 C 1S 0.00000 0.00001 -0.00035 0.03578 0.15729 47 2S 0.00000 0.00003 -0.00023 0.00178 0.00783 48 2PX 0.00000 -0.00002 -0.00002 -0.00002 -0.00007 49 2PY 0.00000 0.00000 0.00000 -0.00013 0.00003 50 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 51 3S 0.00001 -0.00096 0.00330 -0.00138 -0.00598 52 3PX 0.00003 -0.00079 0.00181 -0.00061 -0.00266 53 3PY 0.00000 0.00000 0.00000 0.00040 -0.00009 54 3PZ 0.00002 -0.00027 0.00055 -0.00018 -0.00079 55 4XX 0.00000 -0.00001 -0.00002 -0.00033 -0.00147 56 4YY 0.00000 0.00000 0.00001 -0.00035 -0.00154 57 4ZZ 0.00000 -0.00001 -0.00007 -0.00035 -0.00152 58 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 -0.00005 0.00074 -0.10877 0.21109 62 2S 0.00001 -0.00019 0.00011 -0.00532 0.00982 63 2PX 0.00000 -0.00001 -0.00003 0.00015 -0.00022 64 2PY 0.00000 -0.00001 0.00000 -0.00003 -0.00008 65 2PZ 0.00000 -0.00001 -0.00001 0.00004 -0.00006 66 3S -0.00011 0.00191 -0.00303 0.00031 0.00633 67 3PX -0.00005 0.00093 -0.00071 -0.00064 0.00274 68 3PY 0.00000 0.00067 -0.00182 0.00032 0.00313 69 3PZ -0.00004 0.00033 -0.00022 -0.00019 0.00081 70 4XX -0.00001 0.00002 0.00007 0.00122 -0.00236 71 4YY 0.00000 -0.00002 0.00002 0.00113 -0.00220 72 4ZZ 0.00000 -0.00007 0.00003 0.00109 -0.00228 73 4XY 0.00000 0.00001 0.00002 -0.00003 0.00004 74 4XZ 0.00000 0.00004 0.00001 0.00005 -0.00003 75 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00001 76 6 C 1S 0.00000 -0.00001 0.02806 -0.51741 0.80470 77 2S 0.00000 -0.00007 0.00083 -0.02587 0.04032 78 2PX 0.00002 -0.00011 -0.00013 0.00002 -0.00001 79 2PY 0.00001 0.00001 -0.00032 -0.00014 0.00015 80 2PZ -0.00001 -0.00002 -0.00005 0.00000 0.00000 81 3S 0.00002 -0.00086 0.00713 0.00658 -0.01696 82 3PX -0.00012 0.00100 0.00012 0.00023 0.00200 83 3PY -0.00002 0.00009 0.00344 0.00062 -0.00457 84 3PZ 0.00000 0.00023 0.00005 0.00007 0.00059 85 4XX 0.00002 -0.00005 -0.00055 0.00488 -0.00749 86 4YY 0.00000 0.00011 -0.00065 0.00493 -0.00751 87 4ZZ 0.00001 -0.00006 -0.00047 0.00498 -0.00771 88 4XY 0.00000 0.00000 -0.00012 -0.00001 0.00006 89 4XZ 0.00000 -0.00001 -0.00004 -0.00004 0.00008 90 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00002 91 7 H 1S 0.00001 -0.00007 -0.00002 -0.00035 -0.00030 92 2S 0.00000 -0.00008 0.00047 0.00101 0.00004 93 8 H 1S 0.00000 0.00000 -0.00007 -0.00007 0.00000 94 2S -0.00001 0.00033 -0.00039 0.00067 0.00109 95 9 H 1S 0.00000 -0.00005 0.00004 -0.00004 -0.00016 96 2S 0.00001 -0.00018 0.00046 -0.00005 -0.00023 97 10 H 1S 0.00000 0.00000 -0.00007 0.00006 -0.00003 98 2S -0.00001 0.00033 -0.00039 -0.00013 0.00128 99 11 H 1S 0.00001 -0.00007 -0.00002 0.00018 -0.00042 100 2S 0.00000 -0.00008 0.00047 -0.00090 0.00048 101 12 C 1S -0.00001 0.99305 -0.00322 0.00003 0.00011 102 2S 0.00000 0.04984 -0.00013 -0.00004 -0.00017 103 2PX 0.00005 0.00031 0.00027 -0.00001 -0.00005 104 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 105 2PZ -0.00005 -0.00055 -0.00001 0.00000 -0.00001 106 3S 0.00022 -0.01826 0.00211 0.00042 0.00180 107 3PX -0.00006 0.00088 -0.00152 -0.00020 -0.00085 108 3PY 0.00000 0.00000 0.00000 -0.00031 0.00007 109 3PZ -0.00001 0.00130 0.00040 -0.00006 -0.00025 110 4XX -0.00001 -0.00904 -0.00045 0.00002 0.00010 111 4YY -0.00002 -0.00880 -0.00003 0.00001 0.00004 112 4ZZ -0.00002 -0.00900 -0.00006 -0.00001 -0.00003 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00001 0.00010 -0.00012 0.00001 0.00006 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 Cl 1S 0.99600 -0.00001 0.00000 0.00000 0.00000 117 2S 0.01517 -0.00003 -0.00009 0.00000 -0.00001 118 2PX -0.00003 0.00002 -0.00003 0.00000 -0.00001 119 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 120 2PZ 0.00004 -0.00002 0.00000 0.00000 0.00000 121 3S -0.02102 0.00002 -0.00019 -0.00001 -0.00004 122 3PX 0.00003 -0.00023 0.00021 0.00001 0.00006 123 3PY 0.00000 0.00000 0.00000 -0.00003 0.00001 124 3PZ -0.00003 0.00023 -0.00002 0.00000 -0.00001 125 4S 0.00157 0.00280 0.00121 0.00002 0.00010 126 4PX -0.00001 -0.00122 -0.00079 -0.00001 -0.00006 127 4PY 0.00000 0.00000 0.00000 0.00007 -0.00002 128 4PZ 0.00001 0.00128 0.00041 0.00001 0.00005 129 5XX 0.00755 -0.00005 -0.00007 -0.00001 -0.00003 130 5YY 0.00756 -0.00012 -0.00024 0.00000 -0.00002 131 5ZZ 0.00755 -0.00013 -0.00015 0.00000 0.00000 132 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 5XZ 0.00001 -0.00009 -0.00005 0.00000 0.00000 134 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 14 H 1S -0.00002 0.00004 -0.00008 -0.00001 -0.00004 136 2S -0.00006 0.00251 -0.00019 -0.00005 0.00007 137 15 H 1S -0.00002 0.00004 -0.00008 -0.00001 -0.00004 138 2S -0.00006 0.00251 -0.00019 0.00008 0.00004 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19862 -10.19777 -10.19760 -9.44312 -7.20711 1 1 C 1S 0.00997 -0.00001 0.00609 -0.00011 -0.00010 2 2S 0.00055 0.00000 0.00074 -0.00056 -0.00056 3 2PX -0.00002 0.00000 -0.00007 -0.00020 -0.00019 4 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00002 0.00010 0.00004 6 3S -0.00187 0.00000 -0.00965 0.00289 0.00252 7 3PX 0.00025 0.00000 0.00534 0.00381 0.00571 8 3PY 0.00000 -0.00150 0.00000 0.00000 0.00000 9 3PZ 0.00007 0.00000 0.00162 0.00054 0.00048 10 4XX 0.00000 0.00000 0.00007 0.00000 0.00015 11 4YY 0.00011 0.00000 0.00011 -0.00028 -0.00023 12 4ZZ -0.00008 0.00000 0.00008 -0.00021 -0.00016 13 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 14 4XZ 0.00003 0.00000 0.00000 -0.00001 -0.00012 15 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 16 2 C 1S -0.17496 -0.15336 -0.12304 -0.00001 -0.00003 17 2S -0.00892 -0.00800 -0.00683 -0.00004 -0.00010 18 2PX 0.00014 0.00025 0.00023 -0.00008 -0.00010 19 2PY 0.00006 0.00005 0.00008 0.00001 0.00001 20 2PZ 0.00004 0.00007 0.00007 0.00007 0.00006 21 3S 0.00342 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120 2PZ 1.99013 121 3S 1.46484 122 3PX 1.17023 123 3PY 1.31696 124 3PZ 1.10036 125 4S 0.53938 126 4PX 0.49281 127 4PY 0.66130 128 4PZ 0.41471 129 5XX -0.01134 130 5YY -0.02157 131 5ZZ -0.00502 132 5XY 0.00126 133 5XZ 0.01061 134 5YZ 0.00250 135 14 H 1S 0.52747 136 2S 0.27301 137 15 H 1S 0.52747 138 2S 0.27301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679554 0.546802 -0.020724 -0.034537 -0.020718 0.546783 2 C 0.546802 4.941483 0.530286 -0.035503 -0.045312 -0.040861 3 C -0.020724 0.530286 4.858682 0.548958 -0.026750 -0.045313 4 C -0.034537 -0.035503 0.548958 4.848774 0.548955 -0.035502 5 C -0.020718 -0.045312 -0.026750 0.548955 4.858678 0.530287 6 C 0.546783 -0.040861 -0.045313 -0.035502 0.530287 4.941504 7 H -0.044516 0.356200 -0.043382 0.004704 0.000379 0.005806 8 H 0.003743 -0.039355 0.357912 -0.042376 0.004458 0.000861 9 H 0.000733 0.004664 -0.042521 0.359391 -0.042521 0.004664 10 H 0.003743 0.000861 0.004458 -0.042376 0.357913 -0.039355 11 H -0.044521 0.005805 0.000379 0.004704 -0.043381 0.356208 12 C 0.323667 -0.060154 0.006374 0.000399 0.006374 -0.060176 13 Cl -0.064540 -0.000495 -0.000289 0.000048 -0.000290 -0.000500 14 H -0.029027 0.004375 -0.000178 0.000010 0.000066 -0.005087 15 H -0.029031 -0.005086 0.000066 0.000010 -0.000178 0.004377 7 8 9 10 11 12 1 C -0.044516 0.003743 0.000733 0.003743 -0.044521 0.323667 2 C 0.356200 -0.039355 0.004664 0.000861 0.005805 -0.060154 3 C -0.043382 0.357912 -0.042521 0.004458 0.000379 0.006374 4 C 0.004704 -0.042376 0.359391 -0.042376 0.004704 0.000399 5 C 0.000379 0.004458 -0.042521 0.357913 -0.043381 0.006374 6 C 0.005806 0.000861 0.004664 -0.039355 0.356208 -0.060176 7 H 0.594732 -0.005445 -0.000177 0.000017 -0.000172 -0.009704 8 H -0.005445 0.590061 -0.005457 -0.000183 0.000017 -0.000191 9 H -0.000177 -0.005457 0.591484 -0.005457 -0.000177 0.000008 10 H 0.000017 -0.000183 -0.005457 0.590058 -0.005445 -0.000191 11 H -0.000172 0.000017 -0.000177 -0.005445 0.594722 -0.009702 12 C -0.009704 -0.000191 0.000008 -0.000191 -0.009702 5.315366 13 Cl 0.000897 0.000004 0.000000 0.000004 0.000899 0.226862 14 H 0.000087 0.000003 0.000000 -0.000005 0.005015 0.357538 15 H 0.005020 -0.000005 0.000000 0.000003 0.000088 0.357537 13 14 15 1 C -0.064540 -0.029027 -0.029031 2 C -0.000495 0.004375 -0.005086 3 C -0.000289 -0.000178 0.000066 4 C 0.000048 0.000010 0.000010 5 C -0.000290 0.000066 -0.000178 6 C -0.000500 -0.005087 0.004377 7 H 0.000897 0.000087 0.005020 8 H 0.000004 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000005 0.000003 11 H 0.000899 0.005015 0.000088 12 C 0.226862 0.357538 0.357537 13 Cl 17.030651 -0.048114 -0.048107 14 H -0.048114 0.548536 -0.032744 15 H -0.048107 -0.032744 0.548532 Mulliken atomic charges: 1 1 C 0.182587 2 C -0.163710 3 C -0.127956 4 C -0.125660 5 C -0.127959 6 C -0.163696 7 H 0.135552 8 H 0.135954 9 H 0.135366 10 H 0.135955 11 H 0.135560 12 C -0.454008 13 Cl -0.097030 14 H 0.199526 15 H 0.199520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182587 2 C -0.028158 3 C 0.007997 4 C 0.009706 5 C 0.007996 6 C -0.028136 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.054962 13 Cl -0.097030 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.072224 2 C -0.021590 3 C -0.018274 4 C -0.007508 5 C -0.018278 6 C -0.021591 7 H 0.021769 8 H 0.016368 9 H 0.017959 10 H 0.016370 11 H 0.021778 12 C 0.565535 13 Cl -0.426352 14 H -0.036992 15 H -0.036972 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072224 2 C 0.000179 3 C -0.001905 4 C 0.010451 5 C -0.001908 6 C 0.000187 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.491572 13 Cl -0.426352 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.6112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9765 Y= 0.0006 Z= 1.4651 Tot= 2.4603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9367 YY= -48.8428 ZZ= -54.8726 XY= 0.0014 XZ= 4.7292 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0527 YY= 4.0413 ZZ= -1.9886 XY= 0.0014 XZ= 4.7292 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1269 YYY= 0.0010 ZZZ= -0.5608 XYY= -1.6139 XXY= 0.0006 XXZ= -2.5091 XZZ= 10.8555 YZZ= -0.0012 YYZ= 1.1198 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1259.5130 YYYY= -292.0005 ZZZZ= -140.3325 XXXY= 0.0005 XXXZ= 18.5854 YYYX= 0.0053 YYYZ= -0.0018 ZZZX= -4.4007 ZZZY= 0.0002 XXYY= -251.2912 XXZZ= -232.8703 YYZZ= -78.7344 XXYZ= 0.0024 YYXZ= 5.8128 ZZXY= -0.0044 N-N= 3.880172835089D+02 E-N=-2.496739363019D+03 KE= 7.270622986279D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.52677 136.90710 2 (A)--O -10.25066 15.88614 3 (A)--O -10.20832 15.88091 4 (A)--O -10.19908 15.87776 5 (A)--O -10.19908 15.87796 6 (A)--O -10.19862 15.87643 7 (A)--O -10.19777 15.88207 8 (A)--O -10.19760 15.88855 9 (A)--O -9.44312 21.54804 10 (A)--O -7.20711 20.53620 11 (A)--O -7.19721 20.55433 12 (A)--O -7.19717 20.55494 13 (A)--O -0.87090 1.62886 14 (A)--O -0.83619 2.18557 15 (A)--O -0.76197 1.96004 16 (A)--O -0.75232 1.59848 17 (A)--O -0.67506 1.85289 18 (A)--O -0.61416 1.42816 19 (A)--O -0.59061 1.48803 20 (A)--O -0.52070 1.02301 21 (A)--O -0.47854 1.22201 22 (A)--O -0.46939 1.32804 23 (A)--O -0.43072 1.32470 24 (A)--O -0.42958 1.24387 25 (A)--O -0.41834 1.33294 26 (A)--O -0.41688 1.70174 27 (A)--O -0.36335 1.11423 28 (A)--O -0.35879 1.52019 29 (A)--O -0.35008 1.40061 30 (A)--O -0.29326 2.21788 31 (A)--O -0.29110 2.23445 32 (A)--O -0.25743 1.14221 33 (A)--O -0.25304 1.31280 34 (A)--V -0.02828 1.67624 35 (A)--V -0.00792 1.35186 36 (A)--V 0.04428 1.87445 37 (A)--V 0.08387 0.94799 38 (A)--V 0.11180 1.08660 39 (A)--V 0.12088 0.93988 40 (A)--V 0.15254 1.20864 41 (A)--V 0.15638 0.98941 42 (A)--V 0.16965 1.50506 43 (A)--V 0.18043 1.24277 44 (A)--V 0.18850 1.26572 45 (A)--V 0.22658 1.78577 46 (A)--V 0.29837 1.49347 47 (A)--V 0.30792 1.47623 48 (A)--V 0.31626 1.63827 49 (A)--V 0.33197 1.68001 50 (A)--V 0.39815 2.26831 51 (A)--V 0.43474 1.92356 52 (A)--V 0.44138 2.59543 53 (A)--V 0.46752 2.51075 54 (A)--V 0.48096 2.28935 55 (A)--V 0.50939 2.22209 56 (A)--V 0.52219 1.93116 57 (A)--V 0.53839 2.34014 58 (A)--V 0.54470 1.98767 59 (A)--V 0.56054 2.10764 60 (A)--V 0.58721 2.36372 61 (A)--V 0.59125 1.75328 62 (A)--V 0.59461 2.09474 63 (A)--V 0.60337 2.31458 64 (A)--V 0.61887 2.37288 65 (A)--V 0.62196 1.98699 66 (A)--V 0.64503 2.13793 67 (A)--V 0.65097 2.26886 68 (A)--V 0.69736 2.25817 69 (A)--V 0.69812 2.20653 70 (A)--V 0.73608 2.30737 71 (A)--V 0.77781 2.54052 72 (A)--V 0.81995 2.79019 73 (A)--V 0.82904 2.72451 74 (A)--V 0.83746 2.69985 75 (A)--V 0.84939 2.63735 76 (A)--V 0.85891 2.51591 77 (A)--V 0.87615 2.52364 78 (A)--V 0.88985 2.60547 79 (A)--V 0.90280 2.65922 80 (A)--V 0.92584 2.56547 81 (A)--V 0.92783 2.65129 82 (A)--V 0.93745 2.70512 83 (A)--V 0.98485 2.45196 84 (A)--V 0.99463 2.50682 85 (A)--V 1.04741 2.80379 86 (A)--V 1.09184 2.32733 87 (A)--V 1.10463 2.23766 88 (A)--V 1.15664 2.37439 89 (A)--V 1.17714 2.46537 90 (A)--V 1.20407 2.53777 91 (A)--V 1.24706 2.56482 92 (A)--V 1.25149 2.40965 93 (A)--V 1.37085 2.52089 94 (A)--V 1.40923 2.56581 95 (A)--V 1.43728 2.52679 96 (A)--V 1.43861 2.63057 97 (A)--V 1.46861 2.70032 98 (A)--V 1.47292 2.66323 99 (A)--V 1.48815 2.67540 100 (A)--V 1.50448 2.69070 101 (A)--V 1.78538 3.08157 102 (A)--V 1.79024 3.19968 103 (A)--V 1.81884 3.25904 104 (A)--V 1.86454 3.10243 105 (A)--V 1.88293 3.08606 106 (A)--V 1.90028 3.16694 107 (A)--V 1.91070 3.31363 108 (A)--V 1.96572 3.49114 109 (A)--V 2.03899 3.60762 110 (A)--V 2.05708 3.61655 111 (A)--V 2.07436 3.54638 112 (A)--V 2.13392 3.37697 113 (A)--V 2.15808 3.51372 114 (A)--V 2.15914 3.58364 115 (A)--V 2.22345 3.49970 116 (A)--V 2.26568 3.60851 117 (A)--V 2.30243 3.56188 118 (A)--V 2.32363 3.80973 119 (A)--V 2.34749 3.72373 120 (A)--V 2.40163 3.70441 121 (A)--V 2.56407 4.22069 122 (A)--V 2.56655 4.00749 123 (A)--V 2.64959 3.93855 124 (A)--V 2.71190 4.36124 125 (A)--V 2.72876 4.54152 126 (A)--V 2.73057 4.52931 127 (A)--V 2.76299 4.55828 128 (A)--V 2.86000 4.46766 129 (A)--V 3.04102 4.96202 130 (A)--V 3.40113 5.25052 131 (A)--V 4.07592 10.36739 132 (A)--V 4.10222 10.64966 133 (A)--V 4.10698 10.19573 134 (A)--V 4.17835 10.99753 135 (A)--V 4.31616 13.56227 136 (A)--V 4.31969 10.14118 137 (A)--V 4.38495 10.17424 138 (A)--V 4.68577 10.41958 Total kinetic energy from orbitals= 7.270622986279D+02 Exact polarizability: 107.331 -0.001 81.596 7.148 -0.002 44.913 Approx polarizability: 157.891 -0.002 137.755 13.682 -0.004 69.509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001061 -0.000001633 0.000000708 2 6 -0.000002979 -0.000002396 -0.000000967 3 6 0.000000985 0.000003898 -0.000002469 4 6 0.000004659 -0.000002483 -0.000001182 5 6 -0.000003522 -0.000003131 -0.000002958 6 6 0.000000469 0.000004684 0.000000479 7 1 0.000000352 0.000000235 0.000001088 8 1 0.000000620 -0.000001025 -0.000002784 9 1 0.000000149 -0.000000272 -0.000004806 10 1 0.000001113 -0.000000088 -0.000002684 11 1 -0.000000391 -0.000000402 0.000000892 12 6 0.000000452 0.000002313 0.000006282 13 17 -0.000001794 -0.000002191 0.000001941 14 1 -0.000000904 0.000000875 0.000002825 15 1 -0.000000269 0.000001619 0.000003637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000002359 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) -0.000002( 16) 0.000001( 31) 2 C -0.000003( 2) -0.000002( 17) -0.000001( 32) 3 C 0.000001( 3) 0.000004( 18) -0.000002( 33) 4 C 0.000005( 4) -0.000002( 19) -0.000001( 34) 5 C -0.000004( 5) -0.000003( 20) -0.000003( 35) 6 C 0.000000( 6) 0.000005( 21) 0.000000( 36) 7 H 0.000000( 7) 0.000000( 22) 0.000001( 37) 8 H 0.000001( 8) -0.000001( 23) -0.000003( 38) 9 H 0.000000( 9) 0.000000( 24) -0.000005( 39) 10 H 0.000001( 10) 0.000000( 25) -0.000003( 40) 11 H 0.000000( 11) 0.000000( 26) 0.000001( 41) 12 C 0.000000( 12) 0.000002( 27) 0.000006( 42) 13 Cl -0.000002( 13) -0.000002( 28) 0.000002( 43) 14 H -0.000001( 14) 0.000001( 29) 0.000003( 44) 15 H 0.000000( 15) 0.000002( 30) 0.000004( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000006282 RMS 0.000002359 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 388.0172835089 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -731.161903895 A.U. after 10 cycles Convg = 0.4741D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53172 -10.25385 -10.20636 -10.19644 -10.19642 Alpha occ. eigenvalues -- -10.19390 -10.19347 -10.19313 -9.44814 -7.21203 Alpha occ. eigenvalues -- -7.20228 -7.20225 -0.87007 -0.83760 -0.76065 Alpha occ. eigenvalues -- -0.74884 -0.67556 -0.61087 -0.58823 -0.51757 Alpha occ. eigenvalues -- -0.47809 -0.46671 -0.43010 -0.42650 -0.41820 Alpha occ. eigenvalues -- -0.41784 -0.36075 -0.35563 -0.34669 -0.29790 Alpha occ. eigenvalues -- -0.29638 -0.25396 -0.25035 Alpha virt. eigenvalues -- -0.02744 -0.00437 0.04235 0.08655 0.11284 Alpha virt. eigenvalues -- 0.12054 0.15690 0.15735 0.17349 0.18396 Alpha virt. eigenvalues -- 0.19361 0.22633 0.30299 0.31133 0.31790 Alpha virt. eigenvalues -- 0.33464 0.39275 0.43395 0.43637 0.46157 Alpha virt. eigenvalues -- 0.47843 0.50922 0.52534 0.54172 0.54760 Alpha virt. eigenvalues -- 0.56214 0.59086 0.59434 0.59827 0.60699 Alpha virt. eigenvalues -- 0.62181 0.62442 0.64837 0.65252 0.69696 Alpha virt. eigenvalues -- 0.69858 0.73861 0.77706 0.82238 0.83134 Alpha virt. eigenvalues -- 0.84389 0.84731 0.86249 0.87282 0.88567 Alpha virt. eigenvalues -- 0.90516 0.92378 0.92865 0.94277 0.98530 Alpha virt. eigenvalues -- 0.99676 1.04422 1.09462 1.10855 1.16007 Alpha virt. eigenvalues -- 1.17839 1.20234 1.24798 1.25466 1.37193 Alpha virt. eigenvalues -- 1.40962 1.44091 1.44116 1.47051 1.47634 Alpha virt. eigenvalues -- 1.49209 1.50801 1.78812 1.79356 1.81927 Alpha virt. eigenvalues -- 1.86327 1.88503 1.90237 1.91457 1.96921 Alpha virt. eigenvalues -- 2.04138 2.05951 2.07516 2.13717 2.16097 Alpha virt. eigenvalues -- 2.16160 2.22658 2.26754 2.30590 2.32383 Alpha virt. eigenvalues -- 2.34799 2.40291 2.56759 2.57012 2.65296 Alpha virt. eigenvalues -- 2.71548 2.73224 2.73400 2.76625 2.86216 Alpha virt. eigenvalues -- 3.04407 3.40453 4.07841 4.10409 4.11048 Alpha virt. eigenvalues -- 4.17820 4.31203 4.32324 4.38744 4.68877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682333 0.546404 -0.020572 -0.034689 -0.020566 0.546385 2 C 0.546404 4.942424 0.530602 -0.035475 -0.045432 -0.039829 3 C -0.020572 0.530602 4.856166 0.548719 -0.027026 -0.045433 4 C -0.034689 -0.035475 0.548719 4.844333 0.548716 -0.035473 5 C -0.020566 -0.045432 -0.027026 0.548716 4.856163 0.530603 6 C 0.546385 -0.039829 -0.045433 -0.035473 0.530603 4.942446 7 H -0.046066 0.355823 -0.042958 0.004751 0.000363 0.005822 8 H 0.003716 -0.039548 0.358790 -0.040903 0.004404 0.000866 9 H 0.000747 0.004560 -0.041246 0.360820 -0.041245 0.004560 10 H 0.003716 0.000866 0.004404 -0.040903 0.358791 -0.039548 11 H -0.046071 0.005822 0.000363 0.004751 -0.042957 0.355830 12 C 0.324011 -0.061031 0.006468 0.000355 0.006467 -0.061054 13 Cl -0.065675 -0.000529 -0.000276 0.000050 -0.000276 -0.000533 14 H -0.028527 0.004324 -0.000176 0.000012 0.000050 -0.004844 15 H -0.028530 -0.004843 0.000050 0.000012 -0.000176 0.004327 7 8 9 10 11 12 1 C -0.046066 0.003716 0.000747 0.003716 -0.046071 0.324011 2 C 0.355823 -0.039548 0.004560 0.000866 0.005822 -0.061031 3 C -0.042958 0.358790 -0.041246 0.004404 0.000363 0.006468 4 C 0.004751 -0.040903 0.360820 -0.040903 0.004751 0.000355 5 C 0.000363 0.004404 -0.041245 0.358791 -0.042957 0.006467 6 C 0.005822 0.000866 0.004560 -0.039548 0.355830 -0.061054 7 H 0.600496 -0.005442 -0.000174 0.000017 -0.000174 -0.010008 8 H -0.005442 0.581645 -0.005272 -0.000180 0.000017 -0.000191 9 H -0.000174 -0.005272 0.575688 -0.005272 -0.000174 0.000008 10 H 0.000017 -0.000180 -0.005272 0.581646 -0.005442 -0.000191 11 H -0.000174 0.000017 -0.000174 -0.005442 0.600489 -0.010006 12 C -0.010008 -0.000191 0.000008 -0.000191 -0.010006 5.320571 13 Cl 0.000882 0.000004 0.000000 0.000004 0.000884 0.223087 14 H 0.000089 0.000003 0.000000 -0.000006 0.005147 0.357076 15 H 0.005152 -0.000006 0.000000 0.000003 0.000089 0.357074 13 14 15 1 C -0.065675 -0.028527 -0.028530 2 C -0.000529 0.004324 -0.004843 3 C -0.000276 -0.000176 0.000050 4 C 0.000050 0.000012 0.000012 5 C -0.000276 0.000050 -0.000176 6 C -0.000533 -0.004844 0.004327 7 H 0.000882 0.000089 0.005152 8 H 0.000004 0.000003 -0.000006 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000006 0.000003 11 H 0.000884 0.005147 0.000089 12 C 0.223087 0.357076 0.357074 13 Cl 17.049363 -0.048740 -0.048733 14 H -0.048740 0.551541 -0.032855 15 H -0.048733 -0.032855 0.551536 Mulliken atomic charges: 1 1 C 0.183384 2 C -0.164139 3 C -0.127876 4 C -0.125073 5 C -0.127879 6 C -0.164126 7 H 0.131427 8 H 0.142096 9 H 0.147002 10 H 0.142094 11 H 0.131433 12 C -0.452636 13 Cl -0.109512 14 H 0.196905 15 H 0.196899 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183384 2 C -0.032712 3 C 0.014219 4 C 0.021928 5 C 0.014216 6 C -0.032693 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.058832 13 Cl -0.109512 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089106 2 C -0.017355 3 C -0.021197 4 C -0.001791 5 C -0.021202 6 C -0.017357 7 H 0.018586 8 H 0.021622 9 H 0.027675 10 H 0.021621 11 H 0.018594 12 C 0.589290 13 Cl -0.449531 14 H -0.039936 15 H -0.039914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.089106 2 C 0.001232 3 C 0.000425 4 C 0.025884 5 C 0.000419 6 C 0.001237 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.509439 13 Cl -0.449531 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.3121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4925 Y= 0.0006 Z= 1.4308 Tot= 2.8740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5369 YY= -48.7962 ZZ= -54.9166 XY= 0.0015 XZ= 4.9036 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7870 YY= 3.9537 ZZ= -2.1667 XY= 0.0015 XZ= 4.9036 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9535 YYY= 0.0010 ZZZ= -0.6566 XYY= -2.4197 XXY= 0.0006 XXZ= -2.6777 XZZ= 10.3143 YZZ= -0.0011 YYZ= 0.9923 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1253.7530 YYYY= -291.5755 ZZZZ= -140.5420 XXXY= 0.0011 XXXZ= 21.1950 YYYX= 0.0053 YYYZ= -0.0019 ZZZX= -4.0638 ZZZY= 0.0002 XXYY= -249.8668 XXZZ= -232.9037 YYZZ= -78.7694 XXYZ= 0.0022 YYXZ= 5.9779 ZZXY= -0.0044 N-N= 3.880172835089D+02 E-N=-2.496776918667D+03 KE= 7.270637756654D+02 Exact polarizability: 107.574 -0.001 81.573 7.153 -0.002 44.927 Approx polarizability: 158.400 -0.002 137.734 13.818 -0.004 69.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120681 0.000001892 0.000135106 2 6 0.000064423 -0.000011517 -0.000033158 3 6 0.000098969 0.000240450 -0.000022086 4 6 -0.000178491 0.000004781 -0.000118783 5 6 0.000107287 -0.000244257 -0.000020378 6 6 0.000056341 0.000008258 -0.000033459 7 1 -0.000040832 0.000128280 0.000045205 8 1 -0.000031486 -0.000147022 0.000054561 9 1 0.000171463 -0.000000903 0.000105649 10 1 -0.000032615 0.000147615 0.000054344 11 1 -0.000039872 -0.000127752 0.000045381 12 6 -0.001915264 0.000001178 0.000842037 13 17 0.001433846 -0.000000354 -0.000823870 14 1 0.000093397 -0.000092443 -0.000115502 15 1 0.000092152 0.000091792 -0.000115045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915264 RMS 0.000409146 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 388.0172835089 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -731.158964774 A.U. after 10 cycles Convg = 0.4811D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52183 -10.24746 -10.21032 -10.20352 -10.20232 Alpha occ. eigenvalues -- -10.20221 -10.20154 -10.20152 -9.43810 -7.20220 Alpha occ. eigenvalues -- -7.19215 -7.19210 -0.87238 -0.83437 -0.76331 Alpha occ. eigenvalues -- -0.75584 -0.67456 -0.61750 -0.59298 -0.52396 Alpha occ. eigenvalues -- -0.47934 -0.47219 -0.43293 -0.43212 -0.41832 Alpha occ. eigenvalues -- -0.41497 -0.36592 -0.36173 -0.35343 -0.28867 Alpha occ. eigenvalues -- -0.28585 -0.26088 -0.25556 Alpha virt. eigenvalues -- -0.02947 -0.01149 0.04640 0.08002 0.11135 Alpha virt. eigenvalues -- 0.12021 0.14804 0.15566 0.16517 0.17758 Alpha virt. eigenvalues -- 0.18467 0.22664 0.29368 0.30456 0.31470 Alpha virt. eigenvalues -- 0.32927 0.40322 0.43491 0.44667 0.47326 Alpha virt. eigenvalues -- 0.48393 0.50959 0.51878 0.53503 0.54176 Alpha virt. eigenvalues -- 0.55900 0.58348 0.58778 0.59087 0.59952 Alpha virt. eigenvalues -- 0.61662 0.61973 0.64166 0.64936 0.69760 Alpha virt. eigenvalues -- 0.69805 0.73368 0.77847 0.81723 0.82569 Alpha virt. eigenvalues -- 0.83117 0.85149 0.85631 0.87940 0.89398 Alpha virt. eigenvalues -- 0.89949 0.92555 0.93021 0.93211 0.98475 Alpha virt. eigenvalues -- 0.99253 1.05054 1.08893 1.10076 1.15321 Alpha virt. eigenvalues -- 1.17586 1.20596 1.24619 1.24835 1.36967 Alpha virt. eigenvalues -- 1.40858 1.43365 1.43623 1.46683 1.46946 Alpha virt. eigenvalues -- 1.48424 1.50094 1.78260 1.78686 1.81835 Alpha virt. eigenvalues -- 1.86579 1.88039 1.89851 1.90695 1.96220 Alpha virt. eigenvalues -- 2.03639 2.05462 2.07362 2.13064 2.15517 Alpha virt. eigenvalues -- 2.15673 2.22033 2.26372 2.29893 2.32341 Alpha virt. eigenvalues -- 2.34712 2.40038 2.56052 2.56295 2.64621 Alpha virt. eigenvalues -- 2.70828 2.72526 2.72712 2.75970 2.85783 Alpha virt. eigenvalues -- 3.03797 3.39770 4.07296 4.10053 4.10343 Alpha virt. eigenvalues -- 4.17864 4.31612 4.32024 4.38253 4.68276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677258 0.547050 -0.020870 -0.034393 -0.020864 0.547030 2 C 0.547050 4.940856 0.529834 -0.035540 -0.045179 -0.041935 3 C -0.020870 0.529834 4.861429 0.549133 -0.026476 -0.045180 4 C -0.034393 -0.035540 0.549133 4.853562 0.549130 -0.035539 5 C -0.020864 -0.045179 -0.026476 0.549130 4.861424 0.529835 6 C 0.547030 -0.041935 -0.045180 -0.035539 0.529835 4.940877 7 H -0.042992 0.356547 -0.043792 0.004658 0.000394 0.005789 8 H 0.003771 -0.039144 0.356958 -0.043887 0.004514 0.000856 9 H 0.000718 0.004772 -0.043836 0.357706 -0.043836 0.004772 10 H 0.003771 0.000856 0.004514 -0.043887 0.356959 -0.039143 11 H -0.042997 0.005788 0.000394 0.004658 -0.043791 0.356555 12 C 0.323121 -0.059289 0.006282 0.000443 0.006282 -0.059311 13 Cl -0.063452 -0.000460 -0.000302 0.000047 -0.000303 -0.000465 14 H -0.029508 0.004427 -0.000180 0.000008 0.000081 -0.005330 15 H -0.029512 -0.005329 0.000081 0.000008 -0.000180 0.004430 7 8 9 10 11 12 1 C -0.042992 0.003771 0.000718 0.003771 -0.042997 0.323121 2 C 0.356547 -0.039144 0.004772 0.000856 0.005788 -0.059289 3 C -0.043792 0.356958 -0.043836 0.004514 0.000394 0.006282 4 C 0.004658 -0.043887 0.357706 -0.043887 0.004658 0.000443 5 C 0.000394 0.004514 -0.043836 0.356959 -0.043791 0.006282 6 C 0.005789 0.000856 0.004772 -0.039143 0.356555 -0.059311 7 H 0.589010 -0.005448 -0.000179 0.000017 -0.000170 -0.009406 8 H -0.005448 0.598607 -0.005650 -0.000187 0.000017 -0.000192 9 H -0.000179 -0.005650 0.607783 -0.005650 -0.000179 0.000008 10 H 0.000017 -0.000187 -0.005650 0.598601 -0.005448 -0.000192 11 H -0.000170 0.000017 -0.000179 -0.005448 0.588996 -0.009404 12 C -0.009406 -0.000192 0.000008 -0.000192 -0.009404 5.311055 13 Cl 0.000913 0.000004 0.000000 0.000004 0.000915 0.230235 14 H 0.000087 0.000003 0.000000 -0.000005 0.004889 0.357945 15 H 0.004894 -0.000005 0.000000 0.000003 0.000087 0.357944 13 14 15 1 C -0.063452 -0.029508 -0.029512 2 C -0.000460 0.004427 -0.005329 3 C -0.000302 -0.000180 0.000081 4 C 0.000047 0.000008 0.000008 5 C -0.000303 0.000081 -0.000180 6 C -0.000465 -0.005330 0.004430 7 H 0.000913 0.000087 0.004894 8 H 0.000004 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000005 0.000003 11 H 0.000915 0.004889 0.000087 12 C 0.230235 0.357945 0.357944 13 Cl 17.012428 -0.047513 -0.047507 14 H -0.047513 0.545603 -0.032645 15 H -0.047507 -0.032645 0.545599 Mulliken atomic charges: 1 1 C 0.181869 2 C -0.163255 3 C -0.127989 4 C -0.126107 5 C -0.127992 6 C -0.163240 7 H 0.139679 8 H 0.129783 9 H 0.123571 10 H 0.129787 11 H 0.139689 12 C -0.455520 13 Cl -0.084543 14 H 0.202138 15 H 0.202132 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181869 2 C -0.023577 3 C 0.001794 4 C -0.002537 5 C 0.001795 6 C -0.023551 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.051250 13 Cl -0.084543 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.055579 2 C -0.025653 3 C -0.015444 4 C -0.013078 5 C -0.015446 6 C -0.025654 7 H 0.024967 8 H 0.011119 9 H 0.008167 10 H 0.011123 11 H 0.024978 12 C 0.542319 13 Cl -0.403807 14 H -0.034015 15 H -0.033997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055579 2 C -0.000686 3 C -0.004325 4 C -0.004911 5 C -0.004324 6 C -0.000676 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.474307 13 Cl -0.403807 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.9170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4613 Y= 0.0006 Z= 1.4995 Tot= 2.0938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3429 YY= -48.8902 ZZ= -54.8303 XY= 0.0014 XZ= 4.5543 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3217 YY= 4.1310 ZZ= -1.8092 XY= 0.0014 XZ= 4.5543 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2911 YYY= 0.0011 ZZZ= -0.4651 XYY= -0.8073 XXY= 0.0005 XXZ= -2.3337 XZZ= 11.3946 YZZ= -0.0012 YYZ= 1.2474 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1265.4250 YYYY= -292.4339 ZZZZ= -140.1309 XXXY= -0.0002 XXXZ= 15.9683 YYYX= 0.0052 YYYZ= -0.0017 ZZZX= -4.7379 ZZZY= 0.0002 XXYY= -252.7282 XXZZ= -232.8532 YYZZ= -78.7018 XXYZ= 0.0027 YYXZ= 5.6461 ZZXY= -0.0045 N-N= 3.880172835089D+02 E-N=-2.496701229077D+03 KE= 7.270608752849D+02 Exact polarizability: 107.184 -0.001 81.617 7.142 -0.002 44.900 Approx polarizability: 157.562 -0.002 137.775 13.552 -0.004 69.545 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028117 0.000001818 -0.000107848 2 6 -0.000083213 0.000034565 0.000022875 3 6 -0.000087908 -0.000228369 0.000024297 4 6 0.000164559 0.000004847 0.000117415 5 6 -0.000079860 0.000224440 0.000025893 6 6 -0.000091120 -0.000037968 0.000022376 7 1 0.000046417 -0.000123418 -0.000042991 8 1 0.000022488 0.000156054 -0.000060735 9 1 -0.000210052 -0.000001008 -0.000123664 10 1 0.000021520 -0.000155410 -0.000060819 11 1 0.000047296 0.000123975 -0.000042931 12 6 0.001804810 0.000000576 -0.000786283 13 17 -0.001346787 0.000000347 0.000774433 14 1 -0.000089527 0.000083220 0.000118733 15 1 -0.000090507 -0.000083668 0.000119250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804810 RMS 0.000385650 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 388.0172835089 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -731.160387926 A.U. after 9 cycles Convg = 0.6393D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52677 -10.25067 -10.20834 -10.20037 -10.19922 Alpha occ. eigenvalues -- -10.19841 -10.19780 -10.19640 -9.44312 -7.20712 Alpha occ. eigenvalues -- -7.19722 -7.19718 -0.87092 -0.83620 -0.76199 Alpha occ. eigenvalues -- -0.75233 -0.67507 -0.61418 -0.59062 -0.52074 Alpha occ. eigenvalues -- -0.47856 -0.46941 -0.43078 -0.42953 -0.41835 Alpha occ. eigenvalues -- -0.41689 -0.36338 -0.35877 -0.35004 -0.29327 Alpha occ. eigenvalues -- -0.29110 -0.25743 -0.25305 Alpha virt. eigenvalues -- -0.02829 -0.00794 0.04427 0.08343 0.11160 Alpha virt. eigenvalues -- 0.12115 0.15214 0.15645 0.16985 0.17941 Alpha virt. eigenvalues -- 0.18985 0.22659 0.29835 0.30785 0.31628 Alpha virt. eigenvalues -- 0.33204 0.39810 0.43476 0.44137 0.46750 Alpha virt. eigenvalues -- 0.48099 0.50938 0.52215 0.53836 0.54470 Alpha virt. eigenvalues -- 0.56051 0.58709 0.59113 0.59465 0.60343 Alpha virt. eigenvalues -- 0.61886 0.62212 0.64502 0.65096 0.69714 Alpha virt. eigenvalues -- 0.69831 0.73613 0.77779 0.81896 0.82997 Alpha virt. eigenvalues -- 0.83730 0.84937 0.85893 0.87616 0.88983 Alpha virt. eigenvalues -- 0.90291 0.92578 0.92789 0.93750 0.98479 Alpha virt. eigenvalues -- 0.99472 1.04741 1.09181 1.10464 1.15664 Alpha virt. eigenvalues -- 1.17713 1.20408 1.24707 1.25148 1.37084 Alpha virt. eigenvalues -- 1.40923 1.43728 1.43859 1.46861 1.47290 Alpha virt. eigenvalues -- 1.48815 1.50449 1.78537 1.79022 1.81883 Alpha virt. eigenvalues -- 1.86453 1.88293 1.90026 1.91068 1.96573 Alpha virt. eigenvalues -- 2.03898 2.05707 2.07436 2.13391 2.15806 Alpha virt. eigenvalues -- 2.15914 2.22344 2.26568 2.30242 2.32362 Alpha virt. eigenvalues -- 2.34749 2.40162 2.56403 2.56656 2.64959 Alpha virt. eigenvalues -- 2.71189 2.72874 2.73056 2.76298 2.85999 Alpha virt. eigenvalues -- 3.04102 3.40112 4.07586 4.10219 4.10702 Alpha virt. eigenvalues -- 4.17834 4.31615 4.31968 4.38494 4.68576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679634 0.547147 -0.020528 -0.034535 -0.020906 0.546334 2 C 0.547147 4.944581 0.530164 -0.035197 -0.045275 -0.040862 3 C -0.020528 0.530164 4.862865 0.548734 -0.026751 -0.045364 4 C -0.034535 -0.035197 0.548734 4.848859 0.549082 -0.035802 5 C -0.020906 -0.045275 -0.026751 0.549082 4.854767 0.530380 6 C 0.546334 -0.040862 -0.045364 -0.035802 0.530380 4.938685 7 H -0.044902 0.354615 -0.045163 0.004808 0.000342 0.005952 8 H 0.003854 -0.040972 0.356524 -0.043040 0.004552 0.000840 9 H 0.000734 0.004667 -0.043536 0.359391 -0.041503 0.004662 10 H 0.003636 0.000882 0.004367 -0.041715 0.359114 -0.037790 11 H -0.044124 0.005664 0.000414 0.004604 -0.041659 0.357605 12 C 0.323660 -0.060462 0.006398 0.000400 0.006352 -0.059861 13 Cl -0.064542 -0.000426 -0.000286 0.000048 -0.000293 -0.000568 14 H -0.028658 0.004334 -0.000172 0.000009 0.000070 -0.004922 15 H -0.029400 -0.005258 0.000062 0.000011 -0.000183 0.004420 7 8 9 10 11 12 1 C -0.044902 0.003854 0.000734 0.003636 -0.044124 0.323660 2 C 0.354615 -0.040972 0.004667 0.000882 0.005664 -0.060462 3 C -0.045163 0.356524 -0.043536 0.004367 0.000414 0.006398 4 C 0.004808 -0.043040 0.359391 -0.041715 0.004604 0.000400 5 C 0.000342 0.004552 -0.041503 0.359114 -0.041659 0.006352 6 C 0.005952 0.000840 0.004662 -0.037790 0.357605 -0.059861 7 H 0.608308 -0.005670 -0.000179 0.000017 -0.000172 -0.009992 8 H -0.005670 0.603789 -0.005568 -0.000183 0.000017 -0.000195 9 H -0.000179 -0.005568 0.591473 -0.005349 -0.000174 0.000008 10 H 0.000017 -0.000183 -0.005349 0.576691 -0.005229 -0.000188 11 H -0.000172 0.000017 -0.000174 -0.005229 0.581507 -0.009426 12 C -0.009992 -0.000195 0.000008 -0.000188 -0.009426 5.315448 13 Cl 0.000920 0.000004 0.000000 0.000004 0.000876 0.226863 14 H 0.000084 0.000003 0.000000 -0.000005 0.004850 0.358768 15 H 0.005190 -0.000005 0.000000 0.000003 0.000091 0.356208 13 14 15 1 C -0.064542 -0.028658 -0.029400 2 C -0.000426 0.004334 -0.005258 3 C -0.000286 -0.000172 0.000062 4 C 0.000048 0.000009 0.000011 5 C -0.000293 0.000070 -0.000183 6 C -0.000568 -0.004922 0.004420 7 H 0.000920 0.000084 0.005190 8 H 0.000004 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000005 0.000003 11 H 0.000876 0.004850 0.000091 12 C 0.226863 0.358768 0.356208 13 Cl 17.030640 -0.047510 -0.048713 14 H -0.047510 0.540322 -0.032743 15 H -0.048713 -0.032743 0.556876 Mulliken atomic charges: 1 1 C 0.182594 2 C -0.163600 3 C -0.127725 4 C -0.125655 5 C -0.128090 6 C -0.163709 7 H 0.125840 8 H 0.126050 9 H 0.135376 10 H 0.145747 11 H 0.145158 12 C -0.453982 13 Cl -0.097018 14 H 0.205572 15 H 0.193442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182594 2 C -0.037761 3 C -0.001675 4 C 0.009721 5 C 0.017656 6 C -0.018551 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.054968 13 Cl -0.097018 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.072206 2 C -0.022125 3 C -0.020360 4 C -0.007521 5 C -0.016125 6 C -0.021017 7 H 0.014673 8 H 0.008306 9 H 0.017983 10 H 0.024376 11 H 0.028815 12 C 0.565522 13 Cl -0.426320 14 H -0.032053 15 H -0.041947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072206 2 C -0.007452 3 C -0.012054 4 C 0.010461 5 C 0.008251 6 C 0.007798 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.491522 13 Cl -0.426320 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.6138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9764 Y= -0.3913 Z= 1.4651 Tot= 2.4911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9370 YY= -48.8456 ZZ= -54.8730 XY= 0.3213 XZ= 4.7288 YZ= -0.0502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0518 YY= 4.0396 ZZ= -1.9878 XY= 0.3213 XZ= 4.7288 YZ= -0.0502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1244 YYY= -1.9805 ZZZ= -0.5613 XYY= -1.6109 XXY= -1.4907 XXZ= -2.5095 XZZ= 10.8556 YZZ= -0.3379 YYZ= 1.1194 XYZ= -0.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1259.5163 YYYY= -292.0319 ZZZZ= -140.3340 XXXY= 2.3359 XXXZ= 18.5829 YYYX= 2.2686 YYYZ= -0.1737 ZZZX= -4.4021 ZZZY= -0.1858 XXYY= -251.3044 XXZZ= -232.8714 YYZZ= -78.7374 XXYZ= 0.1802 YYXZ= 5.8103 ZZXY= 0.0743 N-N= 3.880172835089D+02 E-N=-2.496738984803D+03 KE= 7.270622843295D+02 Exact polarizability: 107.331 -0.023 81.598 7.147 0.037 44.913 Approx polarizability: 157.891 0.009 137.764 13.683 0.044 69.509 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002517 0.000096818 0.000001704 2 6 -0.000196032 -0.000121334 -0.000037900 3 6 0.000209464 -0.000162266 0.000060057 4 6 -0.000002306 0.000070755 -0.000003238 5 6 -0.000212531 -0.000161347 -0.000066032 6 6 0.000200969 -0.000121957 0.000039638 7 1 0.000160262 0.000105262 0.000052857 8 1 -0.000135798 0.000145367 -0.000038846 9 1 0.000000813 -0.000117678 -0.000004675 10 1 0.000126993 0.000116905 0.000030292 11 1 -0.000151602 0.000078057 -0.000048224 12 6 -0.000003291 -0.000332883 -0.000000237 13 17 0.000002076 0.000322075 0.000003043 14 1 0.000021882 0.000034433 -0.000095407 15 1 -0.000023414 0.000047792 0.000106969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332883 RMS 0.000122150 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 388.0172835089 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -731.160388812 A.U. after 9 cycles Convg = 0.6988D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52677 -10.25067 -10.20834 -10.20037 -10.19922 Alpha occ. eigenvalues -- -10.19842 -10.19780 -10.19640 -9.44312 -7.20712 Alpha occ. eigenvalues -- -7.19722 -7.19718 -0.87092 -0.83620 -0.76199 Alpha occ. eigenvalues -- -0.75233 -0.67507 -0.61418 -0.59062 -0.52074 Alpha occ. eigenvalues -- -0.47856 -0.46941 -0.43078 -0.42953 -0.41835 Alpha occ. eigenvalues -- -0.41689 -0.36338 -0.35877 -0.35004 -0.29327 Alpha occ. eigenvalues -- -0.29110 -0.25743 -0.25305 Alpha virt. eigenvalues -- -0.02829 -0.00794 0.04427 0.08344 0.11160 Alpha virt. eigenvalues -- 0.12115 0.15214 0.15646 0.16985 0.17941 Alpha virt. eigenvalues -- 0.18985 0.22659 0.29835 0.30785 0.31628 Alpha virt. eigenvalues -- 0.33204 0.39809 0.43477 0.44137 0.46750 Alpha virt. eigenvalues -- 0.48099 0.50938 0.52215 0.53836 0.54470 Alpha virt. eigenvalues -- 0.56052 0.58709 0.59114 0.59465 0.60343 Alpha virt. eigenvalues -- 0.61886 0.62212 0.64502 0.65096 0.69713 Alpha virt. eigenvalues -- 0.69832 0.73613 0.77779 0.81897 0.82997 Alpha virt. eigenvalues -- 0.83730 0.84937 0.85893 0.87616 0.88983 Alpha virt. eigenvalues -- 0.90291 0.92578 0.92789 0.93750 0.98479 Alpha virt. eigenvalues -- 0.99472 1.04741 1.09181 1.10464 1.15664 Alpha virt. eigenvalues -- 1.17713 1.20408 1.24707 1.25148 1.37084 Alpha virt. eigenvalues -- 1.40923 1.43728 1.43859 1.46861 1.47290 Alpha virt. eigenvalues -- 1.48815 1.50449 1.78536 1.79022 1.81883 Alpha virt. eigenvalues -- 1.86453 1.88293 1.90027 1.91068 1.96573 Alpha virt. eigenvalues -- 2.03898 2.05707 2.07436 2.13391 2.15805 Alpha virt. eigenvalues -- 2.15915 2.22344 2.26568 2.30242 2.32362 Alpha virt. eigenvalues -- 2.34749 2.40163 2.56403 2.56656 2.64959 Alpha virt. eigenvalues -- 2.71189 2.72874 2.73056 2.76298 2.85999 Alpha virt. eigenvalues -- 3.04102 3.40112 4.07586 4.10219 4.10702 Alpha virt. eigenvalues -- 4.17834 4.31615 4.31968 4.38494 4.68576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679634 0.546354 -0.020912 -0.034534 -0.020523 0.547128 2 C 0.546354 4.938662 0.530380 -0.035803 -0.045363 -0.040862 3 C -0.020912 0.530380 4.854771 0.549085 -0.026750 -0.045276 4 C -0.034534 -0.035803 0.549085 4.848860 0.548731 -0.035197 5 C -0.020523 -0.045363 -0.026750 0.548731 4.862861 0.530165 6 C 0.547128 -0.040862 -0.045276 -0.035197 0.530165 4.944601 7 H -0.044119 0.357597 -0.041660 0.004604 0.000414 0.005664 8 H 0.003636 -0.037789 0.359113 -0.041716 0.004367 0.000882 9 H 0.000734 0.004662 -0.041504 0.359391 -0.043536 0.004667 10 H 0.003854 0.000840 0.004552 -0.043040 0.356525 -0.040972 11 H -0.044906 0.005951 0.000342 0.004808 -0.045162 0.354623 12 C 0.323660 -0.059838 0.006353 0.000400 0.006397 -0.060483 13 Cl -0.064542 -0.000564 -0.000293 0.000048 -0.000286 -0.000430 14 H -0.029397 0.004417 -0.000183 0.000011 0.000062 -0.005259 15 H -0.028661 -0.004920 0.000070 0.000009 -0.000172 0.004336 7 8 9 10 11 12 1 C -0.044119 0.003636 0.000734 0.003854 -0.044906 0.323660 2 C 0.357597 -0.037789 0.004662 0.000840 0.005951 -0.059838 3 C -0.041660 0.359113 -0.041504 0.004552 0.000342 0.006353 4 C 0.004604 -0.041716 0.359391 -0.043040 0.004808 0.000400 5 C 0.000414 0.004367 -0.043536 0.356525 -0.045162 0.006397 6 C 0.005664 0.000882 0.004667 -0.040972 0.354623 -0.060483 7 H 0.581514 -0.005229 -0.000174 0.000017 -0.000172 -0.009428 8 H -0.005229 0.576696 -0.005350 -0.000183 0.000017 -0.000188 9 H -0.000174 -0.005350 0.591478 -0.005568 -0.000179 0.000008 10 H 0.000017 -0.000183 -0.005568 0.603789 -0.005670 -0.000195 11 H -0.000172 0.000017 -0.000179 -0.005670 0.608294 -0.009990 12 C -0.009428 -0.000188 0.000008 -0.000195 -0.009990 5.315446 13 Cl 0.000874 0.000004 0.000000 0.000004 0.000923 0.226861 14 H 0.000091 0.000003 0.000000 -0.000005 0.005185 0.356211 15 H 0.004855 -0.000005 0.000000 0.000003 0.000084 0.358768 13 14 15 1 C -0.064542 -0.029397 -0.028661 2 C -0.000564 0.004417 -0.004920 3 C -0.000293 -0.000183 0.000070 4 C 0.000048 0.000011 0.000009 5 C -0.000286 0.000062 -0.000172 6 C -0.000430 -0.005259 0.004336 7 H 0.000874 0.000091 0.004855 8 H 0.000004 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000005 0.000003 11 H 0.000923 0.005185 0.000084 12 C 0.226861 0.356211 0.358768 13 Cl 17.030650 -0.048720 -0.047503 14 H -0.048720 0.556872 -0.032742 15 H -0.047503 -0.032742 0.540308 Mulliken atomic charges: 1 1 C 0.182594 2 C -0.163722 3 C -0.128088 4 C -0.125655 5 C -0.127727 6 C -0.163586 7 H 0.145151 8 H 0.145743 9 H 0.135373 10 H 0.126050 11 H 0.125850 12 C -0.453982 13 Cl -0.097026 14 H 0.193454 15 H 0.205571 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182594 2 C -0.018571 3 C 0.017656 4 C 0.009717 5 C -0.001678 6 C -0.037736 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.054957 13 Cl -0.097026 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.072204 2 C -0.021016 3 C -0.016121 4 C -0.007522 5 C -0.020364 6 C -0.022127 7 H 0.028808 8 H 0.024373 9 H 0.017980 10 H 0.008306 11 H 0.014684 12 C 0.565522 13 Cl -0.426328 14 H -0.041962 15 H -0.032029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072204 2 C 0.007791 3 C 0.008252 4 C 0.010457 5 C -0.012058 6 C -0.007443 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.491532 13 Cl -0.426328 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.6139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9764 Y= 0.3925 Z= 1.4650 Tot= 2.4913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9371 YY= -48.8456 ZZ= -54.8730 XY= -0.3184 XZ= 4.7289 YZ= 0.0496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0519 YY= 4.0397 ZZ= -1.9878 XY= -0.3184 XZ= 4.7289 YZ= 0.0496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1247 YYY= 1.9826 ZZZ= -0.5615 XYY= -1.6106 XXY= 1.4918 XXZ= -2.5094 XZZ= 10.8554 YZZ= 0.3356 YYZ= 1.1194 XYZ= 0.1586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1259.5184 YYYY= -292.0316 ZZZZ= -140.3344 XXXY= -2.3350 XXXZ= 18.5839 YYYX= -2.2581 YYYZ= 0.1701 ZZZX= -4.4020 ZZZY= 0.1862 XXYY= -251.3044 XXZZ= -232.8716 YYZZ= -78.7372 XXYZ= -0.1753 YYXZ= 5.8110 ZZXY= -0.0831 N-N= 3.880172835089D+02 E-N=-2.496738989660D+03 KE= 7.270622845597D+02 Exact polarizability: 107.331 0.021 81.598 7.147 -0.041 44.913 Approx polarizability: 157.891 -0.013 137.764 13.683 -0.052 69.509 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002562 -0.000093121 0.000001492 2 6 0.000208944 0.000118772 0.000039993 3 6 -0.000220769 0.000157317 -0.000067751 4 6 -0.000002201 -0.000061131 -0.000003233 5 6 0.000217584 0.000158558 0.000061633 6 6 -0.000204048 0.000117869 -0.000038360 7 1 -0.000152530 -0.000077631 -0.000048291 8 1 0.000128086 -0.000116202 0.000030523 9 1 0.000000705 0.000115769 -0.000004689 10 1 -0.000136810 -0.000144851 -0.000038914 11 1 0.000161171 -0.000104589 0.000053029 12 6 -0.000003627 0.000334598 0.000000319 13 17 0.000002248 -0.000322064 0.000002768 14 1 -0.000022199 -0.000048065 0.000106439 15 1 0.000020883 -0.000035229 -0.000094957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334598 RMS 0.000122974 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 388.0172835089 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -731.159233599 A.U. after 9 cycles Convg = 0.8504D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52612 -10.25210 -10.20873 -10.19931 -10.19930 Alpha occ. eigenvalues -- -10.19828 -10.19761 -10.19740 -9.44242 -7.20648 Alpha occ. eigenvalues -- -7.19649 -7.19645 -0.87112 -0.83602 -0.76192 Alpha occ. eigenvalues -- -0.75237 -0.67563 -0.61426 -0.59089 -0.52079 Alpha occ. eigenvalues -- -0.47931 -0.46961 -0.43104 -0.42971 -0.41916 Alpha occ. eigenvalues -- -0.41677 -0.36333 -0.35864 -0.35013 -0.29251 Alpha occ. eigenvalues -- -0.29041 -0.25747 -0.25300 Alpha virt. eigenvalues -- -0.02830 -0.00799 0.04410 0.08348 0.11029 Alpha virt. eigenvalues -- 0.11915 0.15270 0.15498 0.16973 0.18024 Alpha virt. eigenvalues -- 0.18857 0.22569 0.29861 0.30794 0.31573 Alpha virt. eigenvalues -- 0.33159 0.40002 0.43495 0.44300 0.46809 Alpha virt. eigenvalues -- 0.48194 0.50889 0.52112 0.53861 0.54477 Alpha virt. eigenvalues -- 0.55967 0.58711 0.59118 0.59446 0.60309 Alpha virt. eigenvalues -- 0.61862 0.62206 0.64509 0.65045 0.69768 Alpha virt. eigenvalues -- 0.69781 0.73617 0.77734 0.81952 0.82875 Alpha virt. eigenvalues -- 0.83831 0.84786 0.85874 0.87498 0.89006 Alpha virt. eigenvalues -- 0.90282 0.92572 0.92754 0.93795 0.98473 Alpha virt. eigenvalues -- 0.99449 1.04736 1.09194 1.10485 1.15674 Alpha virt. eigenvalues -- 1.17674 1.20383 1.24714 1.25148 1.37017 Alpha virt. eigenvalues -- 1.40892 1.43729 1.43840 1.46818 1.47286 Alpha virt. eigenvalues -- 1.48828 1.50445 1.78521 1.79016 1.81820 Alpha virt. eigenvalues -- 1.86349 1.88249 1.90001 1.91080 1.96567 Alpha virt. eigenvalues -- 2.03873 2.05682 2.07385 2.13381 2.15793 Alpha virt. eigenvalues -- 2.15887 2.22341 2.26519 2.30238 2.32281 Alpha virt. eigenvalues -- 2.34675 2.40115 2.56407 2.56652 2.64954 Alpha virt. eigenvalues -- 2.71191 2.72871 2.73052 2.76294 2.85964 Alpha virt. eigenvalues -- 3.04089 3.40108 4.07582 4.10208 4.10693 Alpha virt. eigenvalues -- 4.17797 4.31641 4.31966 4.38472 4.68562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682017 0.546497 -0.020648 -0.034625 -0.020642 0.546477 2 C 0.546497 4.943450 0.530112 -0.035489 -0.045289 -0.041156 3 C -0.020648 0.530112 4.858277 0.548926 -0.026863 -0.045289 4 C -0.034625 -0.035489 0.548926 4.847664 0.548923 -0.035488 5 C -0.020642 -0.045289 -0.026863 0.548923 4.858274 0.530113 6 C 0.546477 -0.041156 -0.045289 -0.035488 0.530113 4.943473 7 H -0.044896 0.356027 -0.043360 0.004719 0.000375 0.005818 8 H 0.003736 -0.039451 0.358130 -0.041968 0.004446 0.000864 9 H 0.000738 0.004634 -0.042175 0.359827 -0.042175 0.004634 10 H 0.003736 0.000864 0.004446 -0.041968 0.358130 -0.039451 11 H -0.044901 0.005817 0.000375 0.004719 -0.043359 0.356034 12 C 0.323040 -0.060572 0.006396 0.000384 0.006395 -0.060594 13 Cl -0.065119 -0.000461 -0.000284 0.000047 -0.000284 -0.000465 14 H -0.029055 0.004504 -0.000181 0.000010 0.000061 -0.005404 15 H -0.029058 -0.005403 0.000061 0.000010 -0.000181 0.004507 7 8 9 10 11 12 1 C -0.044896 0.003736 0.000738 0.003736 -0.044901 0.323040 2 C 0.356027 -0.039451 0.004634 0.000864 0.005817 -0.060572 3 C -0.043360 0.358130 -0.042175 0.004446 0.000375 0.006396 4 C 0.004719 -0.041968 0.359827 -0.041968 0.004719 0.000384 5 C 0.000375 0.004446 -0.042175 0.358130 -0.043359 0.006395 6 C 0.005818 0.000864 0.004634 -0.039451 0.356034 -0.060594 7 H 0.596777 -0.005446 -0.000176 0.000017 -0.000173 -0.009841 8 H -0.005446 0.587978 -0.005408 -0.000182 0.000017 -0.000191 9 H -0.000176 -0.005408 0.587155 -0.005408 -0.000176 0.000008 10 H 0.000017 -0.000182 -0.005408 0.587979 -0.005446 -0.000191 11 H -0.000173 0.000017 -0.000176 -0.005446 0.596771 -0.009840 12 C -0.009841 -0.000191 0.000008 -0.000191 -0.009840 5.317387 13 Cl 0.000882 0.000004 0.000000 0.000004 0.000884 0.229882 14 H 0.000089 0.000003 0.000000 -0.000005 0.005085 0.356007 15 H 0.005090 -0.000005 0.000000 0.000003 0.000089 0.356008 13 14 15 1 C -0.065119 -0.029055 -0.029058 2 C -0.000461 0.004504 -0.005403 3 C -0.000284 -0.000181 0.000061 4 C 0.000047 0.000010 0.000010 5 C -0.000284 0.000061 -0.000181 6 C -0.000465 -0.005404 0.004507 7 H 0.000882 0.000089 0.005090 8 H 0.000004 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000005 0.000003 11 H 0.000884 0.005085 0.000089 12 C 0.229882 0.356007 0.356008 13 Cl 17.019469 -0.048492 -0.048485 14 H -0.048492 0.557910 -0.034121 15 H -0.048485 -0.034121 0.557896 Mulliken atomic charges: 1 1 C 0.182704 2 C -0.164084 3 C -0.127923 4 C -0.125693 5 C -0.127925 6 C -0.164071 7 H 0.134099 8 H 0.137474 9 H 0.138522 10 H 0.137473 11 H 0.134104 12 C -0.454277 13 Cl -0.087581 14 H 0.193589 15 H 0.193590 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182704 2 C -0.029986 3 C 0.009551 4 C 0.012829 5 C 0.009547 6 C -0.029967 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067098 13 Cl -0.087581 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.073751 2 C -0.021707 3 C -0.018143 4 C -0.007361 5 C -0.018148 6 C -0.021709 7 H 0.020610 8 H 0.017630 9 H 0.020635 10 H 0.017629 11 H 0.020617 12 C 0.564777 13 Cl -0.416156 14 H -0.042474 15 H -0.042448 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073751 2 C -0.001097 3 C -0.000513 4 C 0.013274 5 C -0.000519 6 C -0.001092 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.479854 13 Cl -0.416156 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.4554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0108 Y= 0.0006 Z= 1.2493 Tot= 2.3673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6458 YY= -48.8685 ZZ= -54.9282 XY= 0.0014 XZ= 4.6590 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8316 YY= 3.9457 ZZ= -2.1140 XY= 0.0014 XZ= 4.6590 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3016 YYY= 0.0011 ZZZ= -1.0917 XYY= -1.7577 XXY= 0.0005 XXZ= -3.5024 XZZ= 10.7296 YZZ= -0.0011 YYZ= 0.8284 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1255.1548 YYYY= -292.0933 ZZZZ= -140.6832 XXXY= -0.0001 XXXZ= 18.1639 YYYX= 0.0049 YYYZ= -0.0019 ZZZX= -4.8571 ZZZY= 0.0002 XXYY= -250.9767 XXZZ= -232.4328 YYZZ= -78.8660 XXYZ= 0.0025 YYXZ= 5.8667 ZZXY= -0.0045 N-N= 3.880172835089D+02 E-N=-2.496737220110D+03 KE= 7.270618334617D+02 Exact polarizability: 107.337 -0.001 81.633 7.161 -0.002 44.963 Approx polarizability: 157.994 -0.002 137.826 13.648 -0.004 69.604 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062397 0.000001941 0.000242953 2 6 -0.000050448 -0.000060973 0.000170591 3 6 -0.000036447 0.000042549 0.000165426 4 6 -0.000136167 0.000004812 0.000142936 5 6 -0.000028186 -0.000046327 0.000167126 6 6 -0.000058492 0.000057722 0.000170148 7 1 0.000056049 0.000041353 -0.000169462 8 1 0.000046805 -0.000036809 -0.000200223 9 1 0.000112522 -0.000000949 -0.000182588 10 1 0.000045702 0.000037338 -0.000200395 11 1 0.000057017 -0.000040878 -0.000169313 12 6 0.000488775 0.000000552 -0.001006880 13 17 -0.000253288 0.000000185 0.000694115 14 1 -0.000090148 -0.000157013 0.000087666 15 1 -0.000091299 0.000156499 0.000087900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006880 RMS 0.000226788 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.0172835089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 388.0172835089 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -731.161412145 A.U. after 9 cycles Convg = 0.8381D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52743 -10.24923 -10.20793 -10.19906 -10.19887 Alpha occ. eigenvalues -- -10.19880 -10.19791 -10.19779 -9.44383 -7.20776 Alpha occ. eigenvalues -- -7.19795 -7.19791 -0.87070 -0.83637 -0.76203 Alpha occ. eigenvalues -- -0.75227 -0.67450 -0.61407 -0.59034 -0.52063 Alpha occ. eigenvalues -- -0.47780 -0.46918 -0.43040 -0.42947 -0.41751 Alpha occ. eigenvalues -- -0.41699 -0.36339 -0.35893 -0.35002 -0.29401 Alpha occ. eigenvalues -- -0.29179 -0.25739 -0.25307 Alpha virt. eigenvalues -- -0.02827 -0.00785 0.04442 0.08411 0.11339 Alpha virt. eigenvalues -- 0.12243 0.15237 0.15787 0.16950 0.18067 Alpha virt. eigenvalues -- 0.18856 0.22745 0.29812 0.30789 0.31678 Alpha virt. eigenvalues -- 0.33235 0.39621 0.43450 0.43974 0.46699 Alpha virt. eigenvalues -- 0.48001 0.50990 0.52317 0.53816 0.54461 Alpha virt. eigenvalues -- 0.56136 0.58729 0.59144 0.59453 0.60372 Alpha virt. eigenvalues -- 0.61904 0.62199 0.64506 0.65150 0.69702 Alpha virt. eigenvalues -- 0.69843 0.73598 0.77828 0.82037 0.82925 Alpha virt. eigenvalues -- 0.83660 0.85085 0.85915 0.87722 0.88972 Alpha virt. eigenvalues -- 0.90276 0.92598 0.92818 0.93695 0.98500 Alpha virt. eigenvalues -- 0.99478 1.04747 1.09175 1.10441 1.15655 Alpha virt. eigenvalues -- 1.17753 1.20431 1.24699 1.25150 1.37152 Alpha virt. eigenvalues -- 1.40953 1.43727 1.43882 1.46904 1.47298 Alpha virt. eigenvalues -- 1.48803 1.50450 1.78554 1.79031 1.81948 Alpha virt. eigenvalues -- 1.86557 1.88335 1.90056 1.91059 1.96577 Alpha virt. eigenvalues -- 2.03923 2.05733 2.07488 2.13404 2.15822 Alpha virt. eigenvalues -- 2.15941 2.22348 2.26617 2.30247 2.32444 Alpha virt. eigenvalues -- 2.34823 2.40211 2.56407 2.56656 2.64964 Alpha virt. eigenvalues -- 2.71188 2.72880 2.73062 2.76303 2.86035 Alpha virt. eigenvalues -- 3.04115 3.40117 4.07600 4.10237 4.10702 Alpha virt. eigenvalues -- 4.17871 4.31590 4.31972 4.38518 4.68591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677303 0.547060 -0.020799 -0.034454 -0.020793 0.547041 2 C 0.547060 4.939623 0.530423 -0.035516 -0.045340 -0.040575 3 C -0.020799 0.530423 4.859157 0.548966 -0.026639 -0.045341 4 C -0.034454 -0.035516 0.548966 4.849955 0.548963 -0.035515 5 C -0.020793 -0.045340 -0.026639 0.548963 4.859152 0.530424 6 C 0.547041 -0.040575 -0.045341 -0.035515 0.530424 4.939643 7 H -0.044138 0.356371 -0.043406 0.004690 0.000383 0.005794 8 H 0.003751 -0.039260 0.357692 -0.042789 0.004471 0.000859 9 H 0.000728 0.004696 -0.042872 0.358937 -0.042872 0.004695 10 H 0.003751 0.000859 0.004471 -0.042789 0.357693 -0.039260 11 H -0.044143 0.005793 0.000383 0.004690 -0.043404 0.356379 12 C 0.324161 -0.059736 0.006355 0.000414 0.006354 -0.059758 13 Cl -0.063961 -0.000530 -0.000295 0.000050 -0.000295 -0.000534 14 H -0.028994 0.004250 -0.000175 0.000009 0.000070 -0.004781 15 H -0.028998 -0.004780 0.000070 0.000009 -0.000175 0.004252 7 8 9 10 11 12 1 C -0.044138 0.003751 0.000728 0.003751 -0.044143 0.324161 2 C 0.356371 -0.039260 0.004696 0.000859 0.005793 -0.059736 3 C -0.043406 0.357692 -0.042872 0.004471 0.000383 0.006355 4 C 0.004690 -0.042789 0.358937 -0.042789 0.004690 0.000414 5 C 0.000383 0.004471 -0.042872 0.357693 -0.043404 0.006354 6 C 0.005794 0.000859 0.004695 -0.039260 0.356379 -0.059758 7 H 0.592690 -0.005444 -0.000177 0.000017 -0.000171 -0.009568 8 H -0.005444 0.592149 -0.005507 -0.000184 0.000017 -0.000192 9 H -0.000177 -0.005507 0.595846 -0.005506 -0.000177 0.000008 10 H 0.000017 -0.000184 -0.005506 0.592142 -0.005443 -0.000192 11 H -0.000171 0.000017 -0.000177 -0.005443 0.592675 -0.009567 12 C -0.009568 -0.000192 0.000008 -0.000192 -0.009567 5.313772 13 Cl 0.000911 0.000004 0.000000 0.000004 0.000914 0.223738 14 H 0.000086 0.000003 0.000000 -0.000005 0.004946 0.358968 15 H 0.004951 -0.000005 0.000000 0.000003 0.000086 0.358965 13 14 15 1 C -0.063961 -0.028994 -0.028998 2 C -0.000530 0.004250 -0.004780 3 C -0.000295 -0.000175 0.000070 4 C 0.000050 0.000009 0.000009 5 C -0.000295 0.000070 -0.000175 6 C -0.000534 -0.004781 0.004252 7 H 0.000911 0.000086 0.004951 8 H 0.000004 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H 0.000004 -0.000005 0.000003 11 H 0.000914 0.004946 0.000086 12 C 0.223738 0.358968 0.358965 13 Cl 17.041920 -0.047740 -0.047734 14 H -0.047740 0.539333 -0.031399 15 H -0.047734 -0.031399 0.539338 Mulliken atomic charges: 1 1 C 0.182483 2 C -0.163338 3 C -0.127991 4 C -0.125621 5 C -0.127994 6 C -0.163324 7 H 0.137011 8 H 0.134436 9 H 0.132202 10 H 0.134440 11 H 0.137022 12 C -0.453722 13 Cl -0.106452 14 H 0.205430 15 H 0.205418 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182483 2 C -0.026327 3 C 0.006445 4 C 0.006581 5 C 0.006446 6 C -0.026302 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.042874 13 Cl -0.106452 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.070655 2 C -0.021479 3 C -0.018435 4 C -0.007651 5 C -0.018438 6 C -0.021480 7 H 0.022939 8 H 0.015131 9 H 0.015304 10 H 0.015135 11 H 0.022950 12 C 0.566299 13 Cl -0.436507 14 H -0.031563 15 H -0.031550 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.070655 2 C 0.001460 3 C -0.003303 4 C 0.007653 5 C -0.003303 6 C 0.001470 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.503186 13 Cl -0.436507 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.7683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9422 Y= 0.0006 Z= 1.6808 Tot= 2.5684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2279 YY= -48.8173 ZZ= -54.8183 XY= 0.0015 XZ= 4.7988 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2734 YY= 4.1372 ZZ= -1.8638 XY= 0.0015 XZ= 4.7988 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9518 YYY= 0.0010 ZZZ= -0.0314 XYY= -1.4710 XXY= 0.0006 XXZ= -1.5163 XZZ= 10.9800 YZZ= -0.0012 YYZ= 1.4104 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.8789 YYYY= -291.9086 ZZZZ= -139.9888 XXXY= 0.0010 XXXZ= 19.0049 YYYX= 0.0056 YYYZ= -0.0018 ZZZX= -3.9468 ZZZY= 0.0001 XXYY= -251.6072 XXZZ= -233.3139 YYZZ= -78.6052 XXYZ= 0.0024 YYXZ= 5.7576 ZZXY= -0.0043 N-N= 3.880172835089D+02 E-N=-2.496741139712D+03 KE= 7.270626862483D+02 Exact polarizability: 107.326 -0.001 81.555 7.133 -0.002 44.863 Approx polarizability: 157.791 -0.002 137.686 13.717 -0.004 69.416 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063449 0.000001751 -0.000237399 2 6 0.000056827 0.000058592 -0.000166296 3 6 0.000030491 -0.000045093 -0.000174552 4 6 0.000138501 0.000004811 -0.000153558 5 6 0.000038583 0.000041132 -0.000172948 6 6 0.000048878 -0.000061990 -0.000166660 7 1 -0.000056310 -0.000038858 0.000172999 8 1 -0.000045137 0.000039069 0.000192971 9 1 -0.000113297 -0.000000957 0.000169151 10 1 -0.000046138 -0.000038364 0.000192844 11 1 -0.000055442 0.000039470 0.000173089 12 6 -0.000501125 0.000001189 0.001018751 13 17 0.000260923 -0.000000167 -0.000716310 14 1 0.000090434 0.000148309 -0.000066398 15 1 0.000089364 -0.000148895 -0.000065684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018751 RMS 0.000229467 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.8780902474D-04 Isotropic polarizability= 77.95 Bohr**3. 1 2 3 1 0.107346D+03 2 -0.715682D-03 0.815950D+02 3 0.714681D+01 -0.200366D-02 0.449122D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.1699299406D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.0383387538D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4531241899D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.103354D+03 K= 2 block: 1 2 1 0.111587D-01 2 -0.115740D+02 0.280663D-01 K= 3 block: 1 2 3 1 0.296159D+01 2 0.642537D-03 0.206076D+02 3 0.724052D+01 -0.107230D-01 0.263123D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.0975 -7.5345 0.0034 0.0040 0.0054 9.0031 Low frequencies --- 39.6854 110.3730 272.0672 Diagonal vibrational polarizability: 10.5592572 19.9943051 4.6717673 Diagonal vibrational hyperpolarizability: -353.9241600 0.3798496 10.2358447 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 39.1333 110.3704 272.0670 Red. masses -- 4.1081 6.9352 5.7549 Frc consts -- 0.0037 0.0498 0.2510 IR Inten -- 1.1089 1.5274 3.1958 Raman Activ -- 7.1615 8.7090 3.5122 Depolar (P) -- 0.7500 0.7221 0.2336 Depolar (U) -- 0.8571 0.8387 0.3787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.02 0.00 0.26 -0.08 0.00 0.11 2 6 -0.12 0.08 0.12 0.06 0.00 0.18 -0.15 -0.01 0.23 3 6 -0.12 -0.01 0.12 0.14 0.00 -0.08 -0.10 -0.01 0.02 4 6 0.00 -0.06 0.00 0.19 0.00 -0.25 -0.04 0.00 -0.25 5 6 0.12 -0.01 -0.12 0.14 0.00 -0.08 -0.10 0.01 0.02 6 6 0.12 0.08 -0.12 0.06 0.00 0.18 -0.15 0.01 0.23 7 1 -0.21 0.12 0.21 0.04 0.00 0.25 -0.21 0.00 0.33 8 1 -0.21 -0.05 0.22 0.17 0.00 -0.19 -0.08 0.00 -0.01 9 1 0.00 -0.13 0.00 0.26 0.00 -0.49 0.05 0.00 -0.55 10 1 0.21 -0.05 -0.22 0.17 0.00 -0.19 -0.08 0.00 -0.01 11 1 0.21 0.12 -0.21 0.04 0.00 0.25 -0.21 0.00 0.33 12 6 0.00 0.22 0.00 0.05 0.00 0.14 0.03 0.00 -0.11 13 17 0.00 -0.17 0.00 -0.25 0.00 -0.11 0.22 0.00 -0.08 14 1 -0.01 0.37 0.23 0.15 0.00 0.09 0.08 0.00 -0.13 15 1 0.01 0.37 -0.23 0.15 0.00 0.09 0.08 0.00 -0.13 4 5 6 A A A Frequencies -- 327.7258 415.0263 480.2845 Red. masses -- 2.2339 2.9552 4.0296 Frc consts -- 0.1414 0.2999 0.5477 IR Inten -- 0.7321 0.0100 0.4592 Raman Activ -- 0.0294 0.0171 7.2200 Depolar (P) -- 0.7499 0.7500 0.2135 Depolar (U) -- 0.8571 0.8571 0.3518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 -0.02 0.00 0.31 2 6 -0.06 0.12 -0.02 -0.06 0.00 0.20 -0.03 -0.05 -0.05 3 6 -0.07 -0.01 -0.02 0.06 0.00 -0.20 -0.02 -0.04 -0.15 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 -0.18 0.00 0.16 5 6 0.07 -0.01 0.02 -0.06 0.00 0.20 -0.02 0.04 -0.15 6 6 0.06 0.12 0.02 0.06 0.00 -0.20 -0.03 0.05 -0.05 7 1 -0.14 0.17 -0.05 -0.13 0.00 0.44 -0.03 0.00 -0.30 8 1 -0.15 -0.06 -0.04 0.12 0.00 -0.43 0.10 -0.01 -0.38 9 1 0.00 -0.13 0.00 0.00 0.00 0.00 -0.22 0.00 0.30 10 1 0.15 -0.06 0.04 -0.12 0.00 0.43 0.10 0.01 -0.38 11 1 0.14 0.17 0.05 0.13 0.00 -0.44 -0.03 0.00 -0.30 12 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.09 0.00 0.17 13 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 14 1 -0.22 -0.46 -0.32 0.01 0.00 -0.01 0.21 -0.01 0.11 15 1 0.22 -0.46 0.32 -0.01 0.00 0.01 0.21 0.01 0.11 7 8 9 A A A Frequencies -- 567.9115 635.3447 667.9166 Red. masses -- 5.3692 6.3126 5.2078 Frc consts -- 1.0203 1.5013 1.3688 IR Inten -- 19.4911 0.0523 79.8761 Raman Activ -- 5.2379 4.8611 51.5391 Depolar (P) -- 0.3870 0.7500 0.2531 Depolar (U) -- 0.5580 0.8571 0.4040 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 -0.10 0.00 0.13 0.00 0.03 0.00 0.02 2 6 0.00 -0.14 -0.05 0.23 0.20 0.07 -0.02 -0.03 0.12 3 6 -0.09 -0.13 0.07 0.25 -0.24 0.07 0.04 -0.03 -0.10 4 6 -0.22 0.00 -0.20 0.00 -0.14 0.00 -0.07 0.00 0.13 5 6 -0.09 0.13 0.07 -0.25 -0.24 -0.07 0.04 0.03 -0.10 6 6 0.00 0.14 -0.05 -0.23 0.20 -0.07 -0.02 0.03 0.12 7 1 -0.23 -0.03 0.06 0.10 0.28 0.03 0.01 -0.02 -0.08 8 1 0.01 -0.03 0.34 0.11 -0.32 0.04 0.17 -0.01 -0.42 9 1 -0.21 0.00 -0.22 0.00 0.29 0.00 -0.04 0.00 0.01 10 1 0.01 0.03 0.34 -0.11 -0.32 -0.04 0.17 0.01 -0.42 11 1 -0.23 0.03 0.06 -0.10 0.28 -0.03 0.01 0.02 -0.08 12 6 0.32 0.00 0.10 0.00 0.04 0.00 0.20 0.00 -0.44 13 17 -0.06 0.00 0.03 0.00 0.00 0.00 -0.08 0.00 0.13 14 1 0.27 0.00 0.13 0.00 0.09 0.07 0.12 0.05 -0.32 15 1 0.27 0.00 0.13 0.00 0.09 -0.07 0.12 -0.05 -0.32 10 11 12 A A A Frequencies -- 711.9651 785.9951 826.3512 Red. masses -- 1.6837 2.1182 4.3574 Frc consts -- 0.5029 0.7710 1.7531 IR Inten -- 40.8294 6.9018 10.7413 Raman Activ -- 2.1042 4.2398 9.9752 Depolar (P) -- 0.4292 0.4412 0.5392 Depolar (U) -- 0.6006 0.6123 0.7007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.10 -0.08 0.00 0.19 0.03 0.00 -0.14 2 6 0.02 0.01 -0.06 0.01 0.04 -0.08 -0.08 0.15 0.01 3 6 -0.04 0.01 0.13 -0.02 0.05 -0.01 -0.12 0.20 -0.04 4 6 0.03 0.00 -0.06 0.07 0.00 -0.10 0.12 0.00 0.10 5 6 -0.04 -0.01 0.13 -0.02 -0.05 -0.01 -0.12 -0.20 -0.04 6 6 0.02 -0.01 -0.06 0.01 -0.04 -0.08 -0.08 -0.15 0.01 7 1 0.15 0.00 -0.49 -0.01 0.03 0.06 -0.04 0.13 0.07 8 1 0.05 0.00 -0.22 -0.23 0.01 0.48 -0.28 0.07 -0.31 9 1 0.17 0.00 -0.54 -0.11 0.00 0.50 0.20 0.00 -0.22 10 1 0.05 0.00 -0.22 -0.23 -0.01 0.48 -0.28 -0.07 -0.31 11 1 0.15 0.00 -0.49 -0.01 -0.03 0.06 -0.04 -0.13 0.07 12 6 0.02 0.00 -0.04 0.09 0.00 -0.10 0.28 0.00 0.12 13 17 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 14 1 0.03 0.01 -0.03 0.15 0.02 -0.09 0.28 0.00 0.14 15 1 0.03 -0.01 -0.03 0.15 -0.02 -0.09 0.28 0.00 0.14 13 14 15 A A A Frequencies -- 858.1751 924.2088 931.7631 Red. masses -- 1.2504 1.5588 1.4151 Frc consts -- 0.5425 0.7845 0.7239 IR Inten -- 0.0030 0.0415 0.6099 Raman Activ -- 5.1110 2.1377 2.3604 Depolar (P) -- 0.7500 0.7500 0.6444 Depolar (U) -- 0.8571 0.8571 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.07 2 6 -0.02 0.00 0.08 0.00 0.06 0.00 0.03 0.00 -0.10 3 6 -0.02 0.00 0.07 -0.03 0.02 0.00 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.09 5 6 0.02 0.00 -0.07 0.03 0.02 0.00 0.00 0.01 0.01 6 6 0.02 0.00 -0.08 0.00 0.06 0.00 0.03 0.00 -0.10 7 1 0.15 0.00 -0.49 -0.01 0.07 -0.01 -0.16 0.00 0.53 8 1 0.14 0.00 -0.46 -0.08 -0.01 -0.06 0.02 0.00 -0.03 9 1 0.00 0.00 0.00 0.00 -0.10 0.00 0.17 0.00 -0.56 10 1 -0.14 0.00 0.46 0.08 -0.01 0.06 0.02 0.00 -0.03 11 1 -0.15 0.00 0.49 0.01 0.07 0.01 -0.16 0.00 0.53 12 6 0.00 0.01 0.00 0.00 -0.20 0.00 -0.01 0.00 -0.03 13 17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 0.21 0.24 0.60 0.03 0.00 -0.04 15 1 0.00 -0.01 0.02 -0.21 0.24 -0.60 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 968.1275 999.6491 1019.1922 Red. masses -- 1.3555 1.2647 6.1971 Frc consts -- 0.7485 0.7446 3.7927 IR Inten -- 0.0058 0.0158 0.4467 Raman Activ -- 0.0185 0.5731 21.8297 Depolar (P) -- 0.7500 0.3037 0.1069 Depolar (U) -- 0.8571 0.4659 0.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 2 6 0.02 0.00 -0.08 0.01 -0.01 -0.04 0.18 0.35 0.05 3 6 -0.02 0.00 0.09 -0.02 0.00 0.07 0.02 -0.06 0.02 4 6 0.00 0.00 0.00 0.03 0.00 -0.08 -0.36 0.00 -0.12 5 6 0.02 0.00 -0.09 -0.02 0.00 0.08 0.02 0.07 0.02 6 6 -0.02 0.00 0.08 0.01 0.01 -0.04 0.18 -0.35 0.05 7 1 -0.14 0.00 0.45 -0.08 -0.01 0.26 0.13 0.39 0.08 8 1 0.15 0.00 -0.49 0.15 0.00 -0.48 0.00 -0.07 -0.06 9 1 0.00 0.01 0.00 -0.15 0.00 0.55 -0.39 0.00 -0.05 10 1 -0.15 0.00 0.49 0.15 0.00 -0.48 0.00 0.07 -0.06 11 1 0.14 0.00 -0.45 -0.08 0.01 0.26 0.13 -0.39 0.08 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.01 -0.01 15 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 1057.6207 1112.5017 1185.3890 Red. masses -- 2.2271 1.5371 1.0878 Frc consts -- 1.4677 1.1209 0.9006 IR Inten -- 0.7581 4.3345 0.2199 Raman Activ -- 13.7812 0.6824 6.2590 Depolar (P) -- 0.1066 0.7500 0.7500 Depolar (U) -- 0.1926 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 -0.06 0.00 0.00 -0.05 0.00 2 6 0.05 -0.06 0.01 0.10 0.05 0.03 -0.03 0.03 -0.01 3 6 -0.02 0.19 -0.01 -0.05 0.06 -0.01 0.02 0.00 0.01 4 6 -0.15 0.00 -0.04 0.00 -0.08 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.19 -0.01 0.05 0.06 0.01 -0.02 0.00 -0.01 6 6 0.05 0.06 0.01 -0.10 0.05 -0.03 0.03 0.03 0.01 7 1 0.33 -0.23 0.11 0.41 -0.14 0.13 -0.20 0.13 -0.06 8 1 0.30 0.39 0.09 -0.26 -0.06 -0.08 0.06 0.03 0.02 9 1 -0.16 0.00 -0.05 0.00 -0.53 0.00 0.00 0.03 0.00 10 1 0.30 -0.39 0.09 0.26 -0.06 0.08 -0.06 0.03 -0.02 11 1 0.33 0.23 0.11 -0.41 -0.14 -0.13 0.20 0.13 0.06 12 6 -0.03 0.00 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 13 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.04 0.00 -0.01 0.16 -0.02 -0.17 0.60 0.01 -0.26 15 1 -0.04 0.00 -0.01 -0.16 -0.02 0.17 -0.60 0.01 0.26 22 23 24 A A A Frequencies -- 1194.6192 1214.4138 1240.9559 Red. masses -- 1.0961 1.1329 2.9942 Frc consts -- 0.9216 0.9844 2.7167 IR Inten -- 0.0008 0.3405 10.2811 Raman Activ -- 7.5501 5.9820 48.0656 Depolar (P) -- 0.7500 0.5318 0.2106 Depolar (U) -- 0.8571 0.6943 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.34 0.00 0.12 2 6 0.00 0.00 0.00 0.05 -0.03 0.01 0.06 0.00 0.01 3 6 -0.03 -0.02 -0.01 -0.04 -0.03 -0.01 -0.08 0.07 -0.02 4 6 0.00 0.07 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 5 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.08 -0.07 -0.02 6 6 0.00 0.00 0.00 0.05 0.03 0.01 0.06 0.00 0.01 7 1 0.10 -0.07 0.03 0.42 -0.26 0.13 -0.30 0.23 -0.09 8 1 -0.40 -0.24 -0.12 -0.40 -0.24 -0.12 -0.34 -0.08 -0.10 9 1 0.00 0.69 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.40 -0.24 0.12 -0.40 0.24 -0.12 -0.34 0.08 -0.10 11 1 -0.10 -0.07 -0.03 0.42 0.26 0.13 -0.30 -0.23 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 -0.07 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.00 -0.04 -0.01 0.01 0.02 -0.35 -0.03 -0.04 15 1 -0.09 0.00 0.04 -0.01 -0.01 0.02 -0.35 0.03 -0.04 25 26 27 A A A Frequencies -- 1313.2518 1361.7600 1369.0970 Red. masses -- 1.2113 5.0411 1.3329 Frc consts -- 1.2308 5.5078 1.4720 IR Inten -- 56.1851 0.0765 0.9641 Raman Activ -- 40.5600 2.0825 0.6354 Depolar (P) -- 0.5462 0.7500 0.7500 Depolar (U) -- 0.7065 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.00 0.31 0.00 0.00 -0.07 0.00 2 6 0.00 -0.01 0.01 0.18 -0.11 0.05 0.08 -0.03 0.02 3 6 -0.01 0.01 0.00 -0.21 -0.14 -0.06 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.08 0.00 5 6 -0.01 -0.01 0.00 0.21 -0.14 0.06 0.00 0.02 0.00 6 6 0.00 0.01 0.00 -0.18 -0.11 -0.05 -0.08 -0.03 -0.02 7 1 -0.01 0.01 -0.02 0.03 -0.02 0.01 -0.44 0.29 -0.13 8 1 -0.04 -0.01 -0.01 0.33 0.18 0.10 -0.29 -0.15 -0.09 9 1 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 10 1 -0.04 0.01 -0.01 -0.33 0.18 -0.10 0.29 -0.15 0.09 11 1 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 0.44 0.29 0.13 12 6 -0.12 0.00 0.04 0.00 -0.05 0.00 0.00 0.02 0.00 13 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.58 -0.06 -0.38 0.39 0.05 -0.03 -0.13 -0.02 0.00 15 1 0.58 0.05 -0.38 -0.39 0.05 0.03 0.13 -0.02 0.00 28 29 30 A A A Frequencies -- 1503.7615 1515.9491 1546.7726 Red. masses -- 2.2245 1.1145 2.2395 Frc consts -- 2.9637 1.5090 3.1568 IR Inten -- 7.5973 2.2352 3.3493 Raman Activ -- 0.7756 11.7762 2.4129 Depolar (P) -- 0.7500 0.6862 0.3133 Depolar (U) -- 0.8571 0.8139 0.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 -0.02 0.00 0.00 0.14 0.00 0.04 2 6 -0.09 -0.06 -0.03 0.00 0.00 0.00 -0.06 0.10 -0.02 3 6 0.13 -0.01 0.04 0.00 0.00 0.00 -0.11 -0.11 -0.03 4 6 0.00 0.13 0.00 0.00 0.00 0.00 0.10 0.00 0.03 5 6 -0.13 -0.01 -0.04 0.00 0.00 0.00 -0.11 0.11 -0.03 6 6 0.09 -0.06 0.03 0.00 0.00 0.00 -0.06 -0.10 -0.02 7 1 0.14 -0.21 0.04 0.02 -0.01 0.01 0.40 -0.16 0.12 8 1 -0.27 -0.27 -0.08 0.00 0.00 0.00 0.42 0.20 0.13 9 1 0.00 -0.63 0.00 0.00 0.00 0.00 0.12 0.00 0.04 10 1 0.27 -0.27 0.08 0.00 0.00 0.00 0.42 -0.20 0.13 11 1 -0.14 -0.21 -0.04 0.02 0.01 0.01 0.40 0.16 0.12 12 6 0.00 -0.04 0.00 0.07 0.00 0.07 -0.03 0.00 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 0.02 0.01 -0.29 -0.43 -0.47 -0.03 0.00 -0.01 15 1 -0.16 0.02 -0.01 -0.29 0.43 -0.47 -0.03 0.00 -0.01 31 32 33 A A A Frequencies -- 1646.0208 1665.1256 3114.6814 Red. masses -- 5.5110 5.5551 1.0578 Frc consts -- 8.7973 9.0748 6.0460 IR Inten -- 0.3146 0.2152 16.6804 Raman Activ -- 5.8869 62.0307 88.0990 Depolar (P) -- 0.7500 0.5332 0.0808 Depolar (U) -- 0.8571 0.6956 0.1495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.31 0.00 0.21 0.00 0.06 0.00 0.00 0.00 2 6 -0.10 0.19 -0.03 -0.28 0.09 -0.08 0.00 0.00 0.00 3 6 -0.06 -0.20 -0.02 0.26 0.07 0.08 0.00 0.00 0.00 4 6 0.00 0.36 0.00 -0.13 0.00 -0.04 0.00 0.00 0.00 5 6 0.06 -0.20 0.02 0.26 -0.07 0.08 0.00 0.00 0.00 6 6 0.10 0.19 0.03 -0.28 -0.09 -0.08 0.00 0.00 0.00 7 1 0.28 -0.03 0.09 0.30 -0.27 0.09 0.01 0.02 0.00 8 1 0.23 -0.05 0.07 -0.22 -0.23 -0.07 0.00 0.00 0.00 9 1 0.00 -0.49 0.00 -0.15 0.00 -0.05 0.00 0.00 0.00 10 1 -0.23 -0.05 -0.07 -0.22 0.23 -0.07 0.00 0.00 0.00 11 1 -0.28 -0.03 -0.09 0.30 0.27 0.09 0.01 -0.02 0.00 12 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.03 0.00 0.06 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 -0.03 -0.02 -0.02 0.02 0.01 -0.17 0.59 -0.36 15 1 0.15 -0.03 0.02 -0.02 -0.02 0.01 -0.17 -0.59 -0.35 34 35 36 A A A Frequencies -- 3174.3159 3181.0258 3183.9180 Red. masses -- 1.1108 1.0856 1.0885 Frc consts -- 6.5949 6.4722 6.5012 IR Inten -- 3.4731 4.3264 3.5502 Raman Activ -- 41.0211 11.7236 109.2794 Depolar (P) -- 0.7500 0.2273 0.7500 Depolar (U) -- 0.8571 0.3703 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 0.03 0.05 0.01 3 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 6 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 -0.03 0.05 -0.01 7 1 0.06 0.10 0.02 0.23 0.42 0.07 -0.30 -0.54 -0.09 8 1 0.02 -0.04 0.01 0.20 -0.37 0.06 -0.15 0.27 -0.04 9 1 0.00 0.00 0.00 -0.37 0.00 -0.11 0.00 0.00 0.00 10 1 -0.02 -0.04 -0.01 0.20 0.37 0.06 0.15 0.27 0.04 11 1 -0.06 0.10 -0.02 0.23 -0.42 0.07 0.30 -0.54 0.09 12 6 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.17 -0.57 0.36 0.01 -0.01 0.01 0.03 -0.10 0.06 15 1 -0.17 -0.57 -0.36 0.01 0.01 0.01 -0.03 -0.10 -0.06 37 38 39 A A A Frequencies -- 3192.9482 3202.5715 3212.5755 Red. masses -- 1.0905 1.0942 1.0980 Frc consts -- 6.5506 6.6122 6.6767 IR Inten -- 9.7809 35.1295 16.7017 Raman Activ -- 112.5003 28.8266 282.7894 Depolar (P) -- 0.5900 0.7500 0.1050 Depolar (U) -- 0.7422 0.8571 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.01 -0.02 0.00 0.03 -0.05 0.01 -0.02 0.04 -0.01 4 6 -0.06 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 -0.02 5 6 0.01 0.02 0.00 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 6 6 -0.02 0.04 -0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 7 1 0.22 0.40 0.06 0.15 0.27 0.04 -0.10 -0.17 -0.03 8 1 -0.11 0.20 -0.03 -0.30 0.55 -0.09 0.24 -0.45 0.07 9 1 0.65 0.00 0.19 0.00 -0.01 0.00 0.60 0.00 0.18 10 1 -0.11 -0.20 -0.03 0.30 0.55 0.09 0.24 0.45 0.07 11 1 0.22 -0.40 0.07 -0.15 0.27 -0.04 -0.10 0.17 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 126.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 430.955501857.895742071.47317 X 0.99976 0.00001 0.02182 Y -0.00001 1.00000 -0.00001 Z -0.02182 0.00001 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20098 0.04662 0.04181 Rotational constants (GHZ): 4.18777 0.97139 0.87124 Zero-point vibrational energy 315398.3 (Joules/Mol) 75.38201 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.30 158.80 391.44 471.52 597.13 (Kelvin) 691.02 817.10 914.12 960.98 1024.36 1130.87 1188.93 1234.72 1329.73 1340.60 1392.92 1438.27 1466.39 1521.68 1600.64 1705.51 1718.79 1747.27 1785.46 1889.47 1959.27 1969.82 2163.57 2181.11 2225.46 2368.25 2395.74 4481.33 4567.13 4576.78 4580.94 4593.93 4607.78 4622.17 Zero-point correction= 0.120129 (Hartree/Particle) Thermal correction to Energy= 0.127057 Thermal correction to Enthalpy= 0.128001 Thermal correction to Gibbs Free Energy= 0.087428 Sum of electronic and zero-point Energies= -731.040114 Sum of electronic and thermal Energies= -731.033186 Sum of electronic and thermal Enthalpies= -731.032242 Sum of electronic and thermal Free Energies= -731.072815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.729 25.693 85.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.408 Rotational 0.889 2.981 28.896 Vibrational 77.952 19.732 16.090 Vibration 1 0.594 1.981 5.302 Vibration 2 0.606 1.941 3.262 Vibration 3 0.675 1.725 1.583 Vibration 4 0.711 1.620 1.271 Vibration 5 0.778 1.438 0.909 Vibration 6 0.837 1.294 0.709 Vibration 7 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.611141D-40 -40.213859 -92.595832 Total V=0 0.110020D+16 15.041473 34.634272 Vib (Bot) 0.238394D-53 -53.622705 -123.470841 Vib (Bot) 1 0.528750D+01 0.723251 1.665346 Vib (Bot) 2 0.185553D+01 0.268468 0.618170 Vib (Bot) 3 0.709595D+00 -0.148990 -0.343061 Vib (Bot) 4 0.570925D+00 -0.243421 -0.560497 Vib (Bot) 5 0.424683D+00 -0.371935 -0.856412 Vib (Bot) 6 0.348139D+00 -0.458247 -1.055153 Vib (Bot) 7 0.271561D+00 -0.566132 -1.303567 Vib (V=0) 0.429168D+02 1.632627 3.759263 Vib (V=0) 1 0.581109D+01 0.764258 1.759768 Vib (V=0) 2 0.242172D+01 0.384123 0.884476 Vib (V=0) 3 0.136806D+01 0.136104 0.313392 Vib (V=0) 4 0.125892D+01 0.099997 0.230252 Vib (V=0) 5 0.115601D+01 0.062963 0.144979 Vib (V=0) 6 0.110926D+01 0.045034 0.103695 Vib (V=0) 7 0.106899D+01 0.028972 0.066711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556075D+08 7.745133 17.833828 Rotational 0.461013D+06 5.663713 13.041181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001061 -0.000001633 0.000000708 2 6 -0.000002979 -0.000002396 -0.000000967 3 6 0.000000985 0.000003898 -0.000002469 4 6 0.000004659 -0.000002483 -0.000001182 5 6 -0.000003522 -0.000003131 -0.000002958 6 6 0.000000469 0.000004684 0.000000479 7 1 0.000000352 0.000000235 0.000001088 8 1 0.000000620 -0.000001025 -0.000002784 9 1 0.000000149 -0.000000272 -0.000004806 10 1 0.000001113 -0.000000088 -0.000002684 11 1 -0.000000391 -0.000000402 0.000000892 12 6 0.000000452 0.000002313 0.000006282 13 17 -0.000001794 -0.000002191 0.000001941 14 1 -0.000000904 0.000000875 0.000002825 15 1 -0.000000269 0.000001619 0.000003637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000002359 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) -0.000002( 16) 0.000001( 31) 2 C -0.000003( 2) -0.000002( 17) -0.000001( 32) 3 C 0.000001( 3) 0.000004( 18) -0.000002( 33) 4 C 0.000005( 4) -0.000002( 19) -0.000001( 34) 5 C -0.000004( 5) -0.000003( 20) -0.000003( 35) 6 C 0.000000( 6) 0.000005( 21) 0.000000( 36) 7 H 0.000000( 7) 0.000000( 22) 0.000001( 37) 8 H 0.000001( 8) -0.000001( 23) -0.000003( 38) 9 H 0.000000( 9) 0.000000( 24) -0.000005( 39) 10 H 0.000001( 10) 0.000000( 25) -0.000003( 40) 11 H 0.000000( 11) 0.000000( 26) 0.000001( 41) 12 C 0.000000( 12) 0.000002( 27) 0.000006( 42) 13 Cl -0.000002( 13) -0.000002( 28) 0.000002( 43) 14 H -0.000001( 14) 0.000001( 29) 0.000003( 44) 15 H 0.000000( 15) 0.000002( 30) 0.000004( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000006282 RMS 0.000002359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00032 0.00391 0.01032 0.01484 0.01730 Eigenvalues --- 0.02985 0.03443 0.04429 0.05330 0.05451 Eigenvalues --- 0.05821 0.06337 0.07227 0.07998 0.08552 Eigenvalues --- 0.09062 0.10344 0.12538 0.12875 0.17372 Eigenvalues --- 0.18638 0.18839 0.20727 0.23008 0.26838 Eigenvalues --- 0.29446 0.39417 0.40769 0.57381 0.68349 Eigenvalues --- 0.73780 0.81454 0.87508 0.91881 1.00644 Eigenvalues --- 1.09528 1.12231 1.28048 1.28667 Angle between quadratic step and forces= 81.08 degrees. Linear search not attempted -- first point. TrRot= 0.000110 -0.000009 0.000012 0.000013 -0.000025 0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.29362 0.00000 0.00000 -0.00017 -0.00007 -0.29369 Y1 -0.10989 0.00000 0.00000 0.00006 0.00004 -0.10986 Z1 0.78133 0.00000 0.00000 0.00017 0.00017 0.78151 X2 2.30318 0.00000 0.00000 -0.00013 -0.00005 2.30313 Y2 -0.02714 0.00000 0.00000 -0.00007 -0.00001 -0.02716 Z2 1.28929 0.00000 0.00000 -0.00003 0.00004 1.28934 X3 3.61988 0.00000 0.00000 -0.00002 0.00000 3.61988 Y3 2.25168 0.00000 0.00000 -0.00013 -0.00005 2.25164 Z3 1.16519 0.00000 0.00000 -0.00019 -0.00009 1.16510 X4 2.35205 0.00000 0.00000 0.00004 0.00002 2.35206 Y4 4.47690 0.00000 0.00000 -0.00009 -0.00004 4.47686 Z4 0.52888 0.00000 0.00000 -0.00014 -0.00007 0.52881 X5 -0.23621 0.00000 0.00000 -0.00003 -0.00003 -0.23624 Y5 4.41277 0.00000 0.00000 0.00004 0.00002 4.41279 Z5 0.01835 0.00000 0.00000 0.00014 0.00014 0.01850 X6 -1.54911 0.00000 0.00000 -0.00013 -0.00008 -1.54919 Y6 2.13180 0.00000 0.00000 0.00012 0.00007 2.13187 Z6 0.14359 0.00000 0.00000 0.00030 0.00028 0.14386 X7 3.29451 0.00000 0.00000 -0.00017 -0.00005 3.29445 Y7 -1.75933 0.00000 0.00000 -0.00011 -0.00003 -1.75936 Z7 1.77932 0.00000 0.00000 -0.00010 -0.00001 1.77931 X8 5.63287 0.00000 0.00000 0.00003 0.00004 5.63291 Y8 2.29168 0.00000 0.00000 -0.00025 -0.00011 2.29157 Z8 1.56847 0.00000 0.00000 -0.00044 -0.00029 1.56819 X9 3.37605 0.00000 0.00000 0.00013 0.00006 3.37611 Y9 6.25436 0.00000 0.00000 -0.00016 -0.00008 6.25429 Z9 0.43532 0.00000 0.00000 -0.00041 -0.00031 0.43501 X10 -1.23281 0.00000 0.00000 0.00004 0.00000 -1.23281 Y10 6.13941 0.00000 0.00000 0.00008 0.00004 6.13945 Z10 -0.47345 0.00000 0.00000 0.00015 0.00013 -0.47332 X11 -3.56354 0.00000 0.00000 -0.00017 -0.00011 -3.56365 Y11 2.08415 0.00000 0.00000 0.00020 0.00009 2.08425 Z11 -0.26033 0.00000 0.00000 0.00049 0.00041 -0.25992 X12 -1.70968 0.00000 0.00000 -0.00020 -0.00005 -1.70972 Y12 -2.55904 0.00000 0.00000 0.00008 0.00002 -2.55902 Z12 0.92750 0.00001 0.00000 0.00000 -0.00003 0.92747 X13 -1.75783 0.00000 0.00000 0.00062 0.00090 -1.75693 Y13 -4.25411 0.00000 0.00000 0.00001 -0.00005 -4.25416 Z13 -2.10941 0.00000 0.00000 -0.00001 -0.00005 -2.10946 X14 -3.69135 0.00000 0.00000 -0.00033 -0.00019 -3.69155 Y14 -2.28057 0.00000 0.00000 0.00008 -0.00002 -2.28060 Z14 1.42123 0.00000 0.00000 -0.00050 -0.00058 1.42064 X15 -0.85158 0.00000 0.00000 -0.00052 -0.00037 -0.85195 Y15 -3.87216 0.00000 0.00000 0.00013 0.00010 -3.87206 Z15 2.26457 0.00000 0.00000 0.00027 0.00026 2.26483 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.009020D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H7Cl1|PCUSER|18-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Benzyl chloride||0,1|C,-0.155374 4087,-0.0581537828,0.4134638562|C,1.2187905452,-0.0143640663,0.6822646 215|C,1.9155566832,1.1915385753,0.6165927007|C,1.2446504971,2.36907291 71,0.2798702969|C,-0.1249961415,2.3351347476,0.009712672|C,-0.81975315 6,1.1281001598,0.0759826779|H,1.7433791301,-0.9309981435,0.9415770128| H,2.9807880065,1.2127040655,0.8300001576|H,1.7865277669,3.3096663982,0 .2303619786|H,-0.6523766378,3.2488350898,-0.2505368338|H,-1.8857418159 ,1.1028853685,-0.1377610908|C,-0.9047224978,-1.3541849822,0.4908143833 |Cl,-0.9302039006,-2.2511806458,-1.1162523077|H,-1.9533802131,-1.20682 66839,0.7520818665|H,-0.4506390551,-2.049056527,1.1983588888||Version= x86-Win32-G03RevB.04|State=1-A|HF=-731.1602427|RMSD=5.126e-009|RMSF=2. 359e-006|Dipole=0.1388998,0.6301807,0.7214647|DipoleDeriv=-0.0609022,- 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KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 1 hours 49 minutes 32.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 02:02:25 2010.